1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

C151H192F17N55O11 — CID 159578703

IUPAC1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1.CC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.N#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C32H39F3N12O2.C32H42F3N11O3.C30H38F5N11O2.C29H37F3N10O2.C28H36F3N11O2/c33-32(34,35)21-13-44(14-21)30(49)47-24-3-4-25(47)17-43(16-24)26-2-1-9-46-28(26)40-29(41-46)39-23-12-38-45(15-23)18-27(48)42-10-5-22(6-11-42)37-20-31(19-36)7-8-31;33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40;1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35;1-18(26(43)38-10-8-37(2)9-11-38)41-15-21(14-33-41)34-28-35-25-24(4-3-7-40(25)36-28)39-16-22-5-6-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32;1-36-8-10-37(11-9-36)24(43)18-40-15-20(12-32-40)33-26-34-25-23(6-3-7-41(25)35-26)38-16-21-4-2-5-22(17-38)42(21)27(44)39-13-19(14-39)28(29,30)31/h1-2,9,12,15,21-22,24-25,37H,3-8,10-11,13-14,16-18,20H2,(H,39,41);1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39);2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40);3-4,7,14-15,18-20,22-23H,5-6,8-13,16-17H2,1-2H3,(H,34,36);3,6-7,12,15,19,21-22H,2,4-5,8-11,13-14,16-18H2,1H3,(H,33,35)
InChIKeyMISSCLDBMVDMFU-UHFFFAOYSA-N
MW3276.54 g/mol
LogP13.37
Rot. Bonds34

About 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 159578703) has the molecular formula C151H192F17N55O11 and a molecular weight of 3276.54 g/mol. Its IUPAC name is 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID159578703
Molecular FormulaC151H192F17N55O11
Molecular Weight3276.54 g/mol
Exact Mass3274.59
IUPAC Name1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1.CC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.N#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C32H39F3N12O2.C32H42F3N11O3.C30H38F5N11O2.C29H37F3N10O2.C28H36F3N11O2/c33-32(34,35)21-13-44(14-21)30(49)47-24-3-4-25(47)17-43(16-24)26-2-1-9-46-28(26)40-29(41-46)39-23-12-38-45(15-23)18-27(48)42-10-5-22(6-11-42)37-20-31(19-36)7-8-31;33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40;1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35;1-18(26(43)38-10-8-37(2)9-11-38)41-15-21(14-33-41)34-28-35-25-24(4-3-7-40(25)36-28)39-16-22-5-6-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32;1-36-8-10-37(11-9-36)24(43)18-40-15-20(12-32-40)33-26-34-25-23(6-3-7-41(25)35-26)38-16-21-4-2-5-22(17-38)42(21)27(44)39-13-19(14-39)28(29,30)31/h1-2,9,12,15,21-22,24-25,37H,3-8,10-11,13-14,16-18,20H2,(H,39,41);1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39);2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40);3-4,7,14-15,18-20,22-23H,5-6,8-13,16-17H2,1-2H3,(H,34,36);3,6-7,12,15,19,21-22H,2,4-5,8-11,13-14,16-18H2,1H3,(H,33,35)
InChIKeyMISSCLDBMVDMFU-UHFFFAOYSA-N
XLogP13.37
TPSA599.26 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds34
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003276.54
LogP ≤ 513.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Analyze 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 159578703) is 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)C4CC(C(F)(F)F)C4)cccn3n2)cn1.CC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.N#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)N6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is MISSCLDBMVDMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N12O2.C32H42F3N11O3.C30H38F5N11O2.C29H37F3N10O2.C28H36F3N11O2/c33-32(34,35)21-13-44(14-21)30(49)47-24-3-4-25(47)17-43(16-24)26-2-1-9-46-28(26)40-29(41-46)39-23-12-38-45(15-23)18-27(48)42-10-5-22(6-11-42)37-20-31(19-36)7-8-31;33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40;1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35;1-18(26(43)38-10-8-37(2)9-11-38)41-15-21(14-33-41)34-28-35-25-24(4-3-7-40(25)36-28)39-16-22-5-6-23(17-39)42(22)27(44)19-12-20(13-19)29(30,31)32;1-36-8-10-37(11-9-36)24(43)18-40-15-20(12-32-40)33-26-34-25-23(6-3-7-41(25)35-26)38-16-21-4-2-5-22(17-38)42(21)27(44)39-13-19(14-39)28(29,30)31/h1-2,9,12,15,21-22,24-25,37H,3-8,10-11,13-14,16-18,20H2,(H,39,41);1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39);2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40);3-4,7,14-15,18-20,22-23H,5-6,8-13,16-17H2,1-2H3,(H,34,36);3,6-7,12,15,19,21-22H,2,4-5,8-11,13-14,16-18H2,1H3,(H,33,35).
What are the key properties of 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 3276.54 g/mol, XLogP of 13.37, 34 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoropropylamino)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[9-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one;1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159578703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).