(11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione

C134H135F2N35S4 — CID 159276019

About (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione

(11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione (PubChem CID 159276019) has the molecular formula C134H135F2N35S4 and a molecular weight of 2402.06 g/mol. Its IUPAC name is (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione.

Molecular Properties

• Compound Name: (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione
• PubChem CID: 159276019
• Molecular Formula: C134H135F2N35S4
• Molecular Weight: 2402.06 g/mol
• Exact Mass: 2400.05
• IUPAC Name: (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione
• SMILES: C/N=C1/c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](C)N=C2N1C.CCN1C(=S)c2c(nn(Cc3ccc(C)cc3)c2Nc2ccncc2)N2CC(C)(C)CN=C12.CN1C(=S)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCC[C@H]12.C[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(-n3cccn3)cc2)c1Nc1ccccc1
• InChI: InChI=1S/C29H27N7S.C29H29N7.C26H26F2N6S.C25H24N8S.C25H29N7S/c1-34-28(37)25-26(31-21-8-3-2-4-9-21)35(33-27(25)36-24-12-7-11-23(24)32-29(34)36)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-20-18-35-28-25(26(30-2)34(3)29(35)31-20)27(32-24-12-8-5-9-13-24)36(33-28)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22;1-26(27,28)17-13-11-16(12-14-17)15-33-22(29-18-7-4-3-5-8-18)21-23(31-33)34-20-10-6-9-19(20)30-25(34)32(2)24(21)35;1-17-15-31-23-21(24(34)30(2)25(31)27-17)22(28-19-7-4-3-5-8-19)33(29-23)16-18-9-11-20(12-10-18)32-14-6-13-26-32;1-5-30-23(33)20-21(28-19-10-12-26-13-11-19)32(14-18-8-6-17(2)7-9-18)29-22(20)31-16-25(3,4)15-27-24(30)31/h2-6,8-10,13-17,23-24,31H,7,11-12,18H2,1H3;4-17,20,32H,18-19H2,1-3H3;3-5,7-8,11-14,19-20,29H,6,9-10,15H2,1-2H3;3-14,17,28H,15-16H2,1-2H3;6-13H,5,14-16H2,1-4H3,(H,26,28)/b;30-26-;;;/t23-,24+;20-;19-,20+;17-;/m1101./s1
• InChIKey: KYHYKUYCLZOXSA-NLEOOSCOSA-N
• XLogP: 24.83
• TPSA: 299.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2402.06
LogP ≤ 5	24.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione?

The IUPAC name of (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione (CID 159276019) is (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione.

What is the SMILES notation for (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione?

The canonical SMILES for (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione is C/N=C1/c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](C)N=C2N1C.CCN1C(=S)c2c(nn(Cc3ccc(C)cc3)c2Nc2ccncc2)N2CC(C)(C)CN=C12.CN1C(=S)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCC[C@H]12.C[C@@H]1CN2C(=N1)N(C)C(=S)c1c2nn(Cc2ccc(-n3cccn3)cc2)c1Nc1ccccc1.

What is the InChIKey of (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione?

The InChIKey is KYHYKUYCLZOXSA-NLEOOSCOSA-N. The full InChI is InChI=1S/C29H27N7S.C29H29N7.C26H26F2N6S.C25H24N8S.C25H29N7S/c1-34-28(37)25-26(31-21-8-3-2-4-9-21)35(33-27(25)36-24-12-7-11-23(24)32-29(34)36)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-20-18-35-28-25(26(30-2)34(3)29(35)31-20)27(32-24-12-8-5-9-13-24)36(33-28)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22;1-26(27,28)17-13-11-16(12-14-17)15-33-22(29-18-7-4-3-5-8-18)21-23(31-33)34-20-10-6-9-19(20)30-25(34)32(2)24(21)35;1-17-15-31-23-21(24(34)30(2)25(31)27-17)22(28-19-7-4-3-5-8-19)33(29-23)16-18-9-11-20(12-10-18)32-14-6-13-26-32;1-5-30-23(33)20-21(28-19-10-12-26-13-11-19)32(14-18-8-6-17(2)7-9-18)29-22(20)31-16-25(3,4)15-27-24(30)31/h2-6,8-10,13-17,23-24,31H,7,11-12,18H2,1H3;4-17,20,32H,18-19H2,1-3H3;3-5,7-8,11-14,19-20,29H,6,9-10,15H2,1-2H3;3-14,17,28H,15-16H2,1-2H3;6-13H,5,14-16H2,1-4H3,(H,26,28)/b;30-26-;;;/t23-,24+;20-;19-,20+;17-;/m1101./s1.

What are the key properties of (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione?

(11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione has a molecular weight of 2402.06 g/mol, XLogP of 24.83, 25 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,15R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-5-anilino-8,11-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R)-8,11-dimethyl-7-methylimino-N-phenyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-5-amine;8-ethyl-12,12-dimethyl-4-[(4-methylphenyl)methyl]-5-(pyridin-4-ylamino)-1,3,4,8,10-pentazatricyclo[7.4.0.02,6]trideca-2,5,9-triene-7-thione is sourced from PubChem (CID 159276019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).