12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C150H147F5N36O8 — CID 160930821

IUPAC12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CO)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCNCC1
InChIInChI=1S/C29H29F3N6O.C28H28F2N6O.C27H28N6O2.C23H21N5O2.C22H23N7O.C21H18N6O/c30-29(31,32)21-7-11-38(12-8-21)17-18-1-3-19(4-2-18)20-13-23-26-25(37-28(23)36-15-20)16-35-24(14-33)27(26)39-22-5-9-34-10-6-22;29-28(30)7-11-36(12-8-28)17-18-1-3-19(4-2-18)20-13-22-25-24(35-27(22)34-15-20)16-33-23(14-31)26(25)37-21-5-9-32-10-6-21;28-14-23-26(35-21-5-7-29-8-6-21)25-22-13-20(15-31-27(22)32-24(25)16-30-23)19-3-1-18(2-4-19)17-33-9-11-34-12-10-33;24-10-19-22(30-17-5-7-25-8-6-17)21-18-9-16(15-3-1-14(13-29)2-4-15)11-27-23(18)28-20(21)12-26-19;1-3-29-6-4-16(5-7-29)30-21-18(9-23)24-12-19-20(21)17-8-14(10-25-22(17)27-19)15-11-26-28(2)13-15;22-10-17-20(28-15-3-7-24-8-4-15)19-16-9-14(13-1-5-23-6-2-13)11-26-21(16)27-18(19)12-25-17/h1-4,13,15-16,21-22,34H,5-12,17H2,(H,36,37);1-4,13,15-16,21,32H,5-12,17H2,(H,34,35);1-4,13,15-16,21,29H,5-12,17H2,(H,31,32);1-4,9,11-12,17,25,29H,5-8,13H2,(H,27,28);8,10-13,16H,3-7H2,1-2H3,(H,25,27);1-2,5-6,9,11-12,15,24H,3-4,7-8H2,(H,26,27)
InChIKeySTFYUDFEZJUKQW-UHFFFAOYSA-N
MW2677.06 g/mol
LogP23.87
Rot. Bonds26

About 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 160930821) has the molecular formula C150H147F5N36O8 and a molecular weight of 2677.06 g/mol. Its IUPAC name is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID160930821
Molecular FormulaC150H147F5N36O8
Molecular Weight2677.06 g/mol
Exact Mass2675.21
IUPAC Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CO)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCNCC1
InChIInChI=1S/C29H29F3N6O.C28H28F2N6O.C27H28N6O2.C23H21N5O2.C22H23N7O.C21H18N6O/c30-29(31,32)21-7-11-38(12-8-21)17-18-1-3-19(4-2-18)20-13-23-26-25(37-28(23)36-15-20)16-35-24(14-33)27(26)39-22-5-9-34-10-6-22;29-28(30)7-11-36(12-8-28)17-18-1-3-19(4-2-18)20-13-22-25-24(35-27(22)34-15-20)16-33-23(14-31)26(25)37-21-5-9-32-10-6-21;28-14-23-26(35-21-5-7-29-8-6-21)25-22-13-20(15-31-27(22)32-24(25)16-30-23)19-3-1-18(2-4-19)17-33-9-11-34-12-10-33;24-10-19-22(30-17-5-7-25-8-6-17)21-18-9-16(15-3-1-14(13-29)2-4-15)11-27-23(18)28-20(21)12-26-19;1-3-29-6-4-16(5-7-29)30-21-18(9-23)24-12-19-20(21)17-8-14(10-25-22(17)27-19)15-11-26-28(2)13-15;22-10-17-20(28-15-3-7-24-8-4-15)19-16-9-14(13-1-5-23-6-2-13)11-26-21(16)27-18(19)12-25-17/h1-4,13,15-16,21-22,34H,5-12,17H2,(H,36,37);1-4,13,15-16,21,32H,5-12,17H2,(H,34,35);1-4,13,15-16,21,29H,5-12,17H2,(H,31,32);1-4,9,11-12,17,25,29H,5-8,13H2,(H,27,28);8,10-13,16H,3-7H2,1-2H3,(H,25,27);1-2,5-6,9,11-12,15,24H,3-4,7-8H2,(H,26,27)
InChIKeySTFYUDFEZJUKQW-UHFFFAOYSA-N
XLogP23.87
TPSA580.82 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002677.06
LogP ≤ 523.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266810
4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 122621367
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-[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
5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
CID 137087338
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137489097
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137489410
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 138603154
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 138603400
7-(2,2-difluoroethoxy)-8-[6-(3,5-difluorophenyl)-3-[[[7-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
CID 143835060
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-8-[6-(1-methylpyrazol-4-yl)-3-[[[7-(2,2,2-trifluoroethoxy)-1,5-naphthyridin-4-yl]amino]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-7-(2-pyrazol-1-ylethoxy)-1,5-naphthyridin-4-amine
CID 143835140

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 160930821) is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccc(CO)cc4)cc3c2c1OC1CCNCC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCNCC1.
What is the InChIKey of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is STFYUDFEZJUKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O.C28H28F2N6O.C27H28N6O2.C23H21N5O2.C22H23N7O.C21H18N6O/c30-29(31,32)21-7-11-38(12-8-21)17-18-1-3-19(4-2-18)20-13-23-26-25(37-28(23)36-15-20)16-35-24(14-33)27(26)39-22-5-9-34-10-6-22;29-28(30)7-11-36(12-8-28)17-18-1-3-19(4-2-18)20-13-22-25-24(35-27(22)34-15-20)16-33-23(14-31)26(25)37-21-5-9-32-10-6-21;28-14-23-26(35-21-5-7-29-8-6-21)25-22-13-20(15-31-27(22)32-24(25)16-30-23)19-3-1-18(2-4-19)17-33-9-11-34-12-10-33;24-10-19-22(30-17-5-7-25-8-6-17)21-18-9-16(15-3-1-14(13-29)2-4-15)11-27-23(18)28-20(21)12-26-19;1-3-29-6-4-16(5-7-29)30-21-18(9-23)24-12-19-20(21)17-8-14(10-25-22(17)27-19)15-11-26-28(2)13-15;22-10-17-20(28-15-3-7-24-8-4-15)19-16-9-14(13-1-5-23-6-2-13)11-26-21(16)27-18(19)12-25-17/h1-4,13,15-16,21-22,34H,5-12,17H2,(H,36,37);1-4,13,15-16,21,32H,5-12,17H2,(H,34,35);1-4,13,15-16,21,29H,5-12,17H2,(H,31,32);1-4,9,11-12,17,25,29H,5-8,13H2,(H,27,28);8,10-13,16H,3-7H2,1-2H3,(H,25,27);1-2,5-6,9,11-12,15,24H,3-4,7-8H2,(H,26,27).
What are the key properties of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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 2677.06 g/mol, XLogP of 23.87, 26 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-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-(1-methylpyrazol-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)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-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 160930821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).