12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C128H131F3N30O8 — CID 157367302

IUPAC12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCOCC6)cc5)cc4c23)CC1.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)C1.COc1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)ccc1CO
InChIInChI=1S/C30H31F3N6O.C29H32N6O2.C24H23N5O3.C23H25N7O.C22H20N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39;1-2-34-9-7-23(8-10-34)37-28-25(16-30)31-18-26-27(28)24-15-22(17-32-29(24)33-26)21-5-3-20(4-6-21)19-35-11-13-36-14-12-35;1-31-21-9-14(2-3-15(21)13-30)16-8-18-22-20(29-24(18)28-11-16)12-27-19(10-25)23(22)32-17-4-6-26-7-5-17;1-3-6-30-7-4-17(5-8-30)31-22-19(10-24)25-13-20-21(22)18-9-15(11-26-23(18)28-20)16-12-27-29(2)14-16;1-2-28-8-5-16(13-28)29-21-18(10-23)25-12-19-20(21)17-9-15(11-26-22(17)27-19)14-3-6-24-7-4-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);3-6,15,17-18,23H,2,7-14,19H2,1H3,(H,32,33);2-3,8-9,11-12,17,26,30H,4-7,13H2,1H3,(H,28,29);9,11-14,17H,3-8H2,1-2H3,(H,26,28);3-4,6-7,9,11-12,16H,2,5,8,13H2,1H3,(H,26,27)/t23-,26?;;;;16-/m0...0/s1
InChIKeyBJILKXNKAXLJGA-IEFCNBBUSA-N
MW2274.65 g/mol
LogP20.47
Rot. Bonds26

About 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 157367302) has the molecular formula C128H131F3N30O8 and a molecular weight of 2274.65 g/mol. Its IUPAC name is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID157367302
Molecular FormulaC128H131F3N30O8
Molecular Weight2274.65 g/mol
Exact Mass2273.07
IUPAC Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCOCC6)cc5)cc4c23)CC1.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)C1.COc1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)ccc1CO
InChIInChI=1S/C30H31F3N6O.C29H32N6O2.C24H23N5O3.C23H25N7O.C22H20N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39;1-2-34-9-7-23(8-10-34)37-28-25(16-30)31-18-26-27(28)24-15-22(17-32-29(24)33-26)21-5-3-20(4-6-21)19-35-11-13-36-14-12-35;1-31-21-9-14(2-3-15(21)13-30)16-8-18-22-20(29-24(18)28-11-16)12-27-19(10-25)23(22)32-17-4-6-26-7-5-17;1-3-6-30-7-4-17(5-8-30)31-22-19(10-24)25-13-20-21(22)18-9-15(11-26-23(18)28-20)16-12-27-29(2)14-16;1-2-28-8-5-16(13-28)29-21-18(10-23)25-12-19-20(21)17-9-15(11-26-22(17)27-19)14-3-6-24-7-4-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);3-6,15,17-18,23H,2,7-14,19H2,1H3,(H,32,33);2-3,8-9,11-12,17,26,30H,4-7,13H2,1H3,(H,28,29);9,11-14,17H,3-8H2,1-2H3,(H,26,28);3-4,6-7,9,11-12,16H,2,5,8,13H2,1H3,(H,26,27)/t23-,26?;;;;16-/m0...0/s1
InChIKeyBJILKXNKAXLJGA-IEFCNBBUSA-N
XLogP20.47
TPSA473.82 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002274.65
LogP ≤ 520.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

3-(1-Ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266720
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
CID 130455743
3-(methoxymethyl)-4-[6-[5-(6-methyl-2-pyridinyl)-2-[[4-[[6-[5-(6-methyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methoxymethyl]anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035434
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136937424
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
CID 136937451
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136937620
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136944592
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136945826
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 136945850
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136947506
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 137039421

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 157367302) is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCOCC6)cc5)cc4c23)CC1.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)C1.COc1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)ccc1CO.
What is the InChIKey of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is BJILKXNKAXLJGA-IEFCNBBUSA-N. The full InChI is InChI=1S/C30H31F3N6O.C29H32N6O2.C24H23N5O3.C23H25N7O.C22H20N6O/c1-2-38-10-7-26(23(31)18-38)40-28-24(14-34)35-16-25-27(28)22-13-21(15-36-29(22)37-25)20-5-3-19(4-6-20)17-39-11-8-30(32,33)9-12-39;1-2-34-9-7-23(8-10-34)37-28-25(16-30)31-18-26-27(28)24-15-22(17-32-29(24)33-26)21-5-3-20(4-6-21)19-35-11-13-36-14-12-35;1-31-21-9-14(2-3-15(21)13-30)16-8-18-22-20(29-24(18)28-11-16)12-27-19(10-25)23(22)32-17-4-6-26-7-5-17;1-3-6-30-7-4-17(5-8-30)31-22-19(10-24)25-13-20-21(22)18-9-15(11-26-23(18)28-20)16-12-27-29(2)14-16;1-2-28-8-5-16(13-28)29-21-18(10-23)25-12-19-20(21)17-9-15(11-26-22(17)27-19)14-3-6-24-7-4-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);3-6,15,17-18,23H,2,7-14,19H2,1H3,(H,32,33);2-3,8-9,11-12,17,26,30H,4-7,13H2,1H3,(H,28,29);9,11-14,17H,3-8H2,1-2H3,(H,26,28);3-4,6-7,9,11-12,16H,2,5,8,13H2,1H3,(H,26,27)/t23-,26?;;;;16-/m0...0/s1.
What are the key properties of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2274.65 g/mol, XLogP of 20.47, 26 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-[4-(hydroxymethyl)-3-methoxyphenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 157367302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).