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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C125H120F6N30O6 — CID 158486107

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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCC(C)N1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CN1C2CCC1CC(Oc1c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c13)C2.COCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O.C24H24N6O2.C24H22N6O.C24H24N6O.C23H19F3N6O/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;1-31-11-10-30-8-4-18(5-9-30)32-23-20(13-25)27-15-21-22(23)19-12-17(14-28-24(19)29-21)16-2-6-26-7-3-16;1-30-16-2-3-17(30)10-18(9-16)31-23-20(11-25)27-13-21-22(23)19-8-15(12-28-24(19)29-21)14-4-6-26-7-5-14;1-15(2)30-9-5-18(6-10-30)31-23-20(12-25)27-14-21-22(23)19-11-17(13-28-24(19)29-21)16-3-7-26-8-4-16;24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,28,29);4-8,12-13,16-18H,2-3,9-10H2,1H3,(H,28,29);3-4,7-8,11,13-15,18H,5-6,9-10H2,1-2H3,(H,28,29);1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31)/t23-,26?;;;;/m0..../s1
InChIKeyHICRLBZEWNVVGA-PRKQKUKGSA-N
MW2252.53 g/mol
LogP22.02
Rot. Bonds23

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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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 158486107) has the molecular formula C125H120F6N30O6 and a molecular weight of 2252.53 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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID158486107
Molecular FormulaC125H120F6N30O6
Molecular Weight2252.53 g/mol
Exact Mass2250.99
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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCC(C)N1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CN1C2CCC1CC(Oc1c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c13)C2.COCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C30H31F3N6O.C24H24N6O2.C24H22N6O.C24H24N6O.C23H19F3N6O/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;1-31-11-10-30-8-4-18(5-9-30)32-23-20(13-25)27-15-21-22(23)19-12-17(14-28-24(19)29-21)16-2-6-26-7-3-16;1-30-16-2-3-17(30)10-18(9-16)31-23-20(11-25)27-13-21-22(23)19-8-15(12-28-24(19)29-21)14-4-6-26-7-5-14;1-15(2)30-9-5-18(6-10-30)31-23-20(12-25)27-14-21-22(23)19-11-17(13-28-24(19)29-21)16-3-7-26-8-4-16;24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,28,29);4-8,12-13,16-18H,2-3,9-10H2,1H3,(H,28,29);3-4,7-8,11,13-15,18H,5-6,9-10H2,1-2H3,(H,28,29);1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31)/t23-,26?;;;;/m0..../s1
InChIKeyHICRLBZEWNVVGA-PRKQKUKGSA-N
XLogP22.02
TPSA453.18 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002252.53
LogP ≤ 522.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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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Launch Full Analysis

Related Compounds

Gdc-0425
CID 58266779
3-(1-Ethylpiperidin-4-yl)oxy-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251376
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251377
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-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
CID 58266342
3-Cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-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 58266381
12-Pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266388
3-(1-Ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266601
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
3-Cyclohexyloxy-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 58266733
12-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266736
3-[(3S,4S)-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
CID 58266797
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

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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 158486107) 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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CC(C)N1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.CN1C2CCC1CC(Oc1c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c13)C2.COCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)CC1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1.
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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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 HICRLBZEWNVVGA-PRKQKUKGSA-N. The full InChI is InChI=1S/C30H31F3N6O.C24H24N6O2.C24H22N6O.C24H24N6O.C23H19F3N6O/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;1-31-11-10-30-8-4-18(5-9-30)32-23-20(13-25)27-15-21-22(23)19-12-17(14-28-24(19)29-21)16-2-6-26-7-3-16;1-30-16-2-3-17(30)10-18(9-16)31-23-20(11-25)27-13-21-22(23)19-8-15(12-28-24(19)29-21)14-4-6-26-7-5-14;1-15(2)30-9-5-18(6-10-30)31-23-20(12-25)27-14-21-22(23)19-11-17(13-28-24(19)29-21)16-3-7-26-8-4-16;24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h3-6,13,15-16,23,26H,2,7-12,17-18H2,1H3,(H,36,37);2-3,6-7,12,14-15,18H,4-5,8-11H2,1H3,(H,28,29);4-8,12-13,16-18H,2-3,9-10H2,1H3,(H,28,29);3-4,7-8,11,13-15,18H,5-6,9-10H2,1-2H3,(H,28,29);1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31)/t23-,26?;;;;/m0..../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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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 2252.53 g/mol, XLogP of 22.02, 23 rotatable bonds, 5 hydrogen bond donors, and 31 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-(2-methoxyethyl)piperidin-4-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;3-[(8-methyl-8-azabicyclo[3.2.1]octan-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;3-(1-propan-2-ylpiperidin-4-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-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-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 158486107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).