2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

C109H139F8N40O9S2+ — CID 158863434

IUPAC2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CSCCS5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c([N+]5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H35F3N10O2.C28H36F2N10O2.C28H38N10O2S2.C25H30F3N10O3/c1-36-7-9-37(10-8-36)24(42)17-39-14-20(13-32-39)33-27-34-25-23(3-2-6-40(25)35-27)38-15-21-4-5-22(16-38)41(21)26(43)18-11-19(12-18)28(29,30)31;1-35-7-9-36(10-8-35)25(42)18-38-15-20(14-31-38)32-27-33-26-23(3-2-6-39(26)34-27)37-16-21-4-5-22(17-37)40(21)24(41)11-19-12-28(29,30)13-19;1-33-7-9-34(10-8-33)26(40)18-36-15-20(14-29-36)30-28-31-27-24(3-2-6-37(27)32-28)35-16-21-4-5-22(17-35)38(21)25(39)13-23-19-41-11-12-42-23;1-33-7-9-34(10-8-33)21(39)15-36-12-17(11-29-36)30-23-31-22-20(3-2-6-37(22)32-23)35-13-18-4-5-19(14-35)38(18)24(40)41-16-25(26,27)28/h2-3,6,13-14,18-19,21-22H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,6,14-15,19,21-22H,4-5,7-13,16-18H2,1H3,(H,32,34);2-3,6,14-15,21-23H,4-5,7-13,16-19H2,1H3,(H,30,32);2-3,6,11-13,18-19H,4-5,7-10,14-16H2,1H3,(H,30,32)/q;;;+1
InChIKeyVEACVLVTPSDHDP-UHFFFAOYSA-N
MW2369.70 g/mol
LogP7.84
Rot. Bonds26

About 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate

2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 158863434) has the molecular formula C109H139F8N40O9S2+ and a molecular weight of 2369.70 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID158863434
Molecular FormulaC109H139F8N40O9S2+
Molecular Weight2369.70 g/mol
Exact Mass2368.10
IUPAC Name2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CSCCS5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c([N+]5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C28H35F3N10O2.C28H36F2N10O2.C28H38N10O2S2.C25H30F3N10O3/c1-36-7-9-37(10-8-36)24(42)17-39-14-20(13-32-39)33-27-34-25-23(3-2-6-40(25)35-27)38-15-21-4-5-22(16-38)41(21)26(43)18-11-19(12-18)28(29,30)31;1-35-7-9-36(10-8-35)25(42)18-38-15-20(14-31-38)32-27-33-26-23(3-2-6-39(26)34-27)37-16-21-4-5-22(17-37)40(21)24(41)11-19-12-28(29,30)13-19;1-33-7-9-34(10-8-33)26(40)18-36-15-20(14-29-36)30-28-31-27-24(3-2-6-37(27)32-28)35-16-21-4-5-22(17-35)38(21)25(39)13-23-19-41-11-12-42-23;1-33-7-9-34(10-8-33)21(39)15-36-12-17(11-29-36)30-23-31-22-20(3-2-6-37(22)32-23)35-13-18-4-5-19(14-35)38(18)24(40)41-16-25(26,27)28/h2-3,6,13-14,18-19,21-22H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,6,14-15,19,21-22H,4-5,7-13,16-18H2,1H3,(H,32,34);2-3,6,14-15,21-23H,4-5,7-13,16-19H2,1H3,(H,30,32);2-3,6,11-13,18-19H,4-5,7-10,14-16H2,1H3,(H,30,32)/q;;;+1
InChIKeyVEACVLVTPSDHDP-UHFFFAOYSA-N
XLogP7.84
TPSA437.56 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms168
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002369.70
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 158863434) is 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CC(F)(F)C5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)CC5CSCCS5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c([N+]5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VEACVLVTPSDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N10O2.C28H36F2N10O2.C28H38N10O2S2.C25H30F3N10O3/c1-36-7-9-37(10-8-36)24(42)17-39-14-20(13-32-39)33-27-34-25-23(3-2-6-40(25)35-27)38-15-21-4-5-22(16-38)41(21)26(43)18-11-19(12-18)28(29,30)31;1-35-7-9-36(10-8-35)25(42)18-38-15-20(14-31-38)32-27-33-26-23(3-2-6-39(26)34-27)37-16-21-4-5-22(17-37)40(21)24(41)11-19-12-28(29,30)13-19;1-33-7-9-34(10-8-33)26(40)18-36-15-20(14-29-36)30-28-31-27-24(3-2-6-37(27)32-28)35-16-21-4-5-22(17-35)38(21)25(39)13-23-19-41-11-12-42-23;1-33-7-9-34(10-8-33)21(39)15-36-12-17(11-29-36)30-23-31-22-20(3-2-6-37(22)32-23)35-13-18-4-5-19(14-35)38(18)24(40)41-16-25(26,27)28/h2-3,6,13-14,18-19,21-22H,4-5,7-12,15-17H2,1H3,(H,33,35);2-3,6,14-15,19,21-22H,4-5,7-13,16-18H2,1H3,(H,32,34);2-3,6,14-15,21-23H,4-5,7-13,16-19H2,1H3,(H,30,32);2-3,6,11-13,18-19H,4-5,7-10,14-16H2,1H3,(H,30,32)/q;;;+1.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 2369.70 g/mol, XLogP of 7.84, 26 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;2-(1,4-dithian-2-yl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-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]ethanone;2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 158863434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).