(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C94H91Cl3F12N24O11 — CID 158331887

About (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158331887) has the molecular formula C94H91Cl3F12N24O11 and a molecular weight of 2067.25 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158331887
• Molecular Formula: C94H91Cl3F12N24O11
• Molecular Weight: 2067.25 g/mol
• Exact Mass: 2064.62
• IUPAC Name: (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)(CO)COc1cncc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.O=C(Nc1cc(OC[C@@H](O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.O=C(Nc1cncc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H26ClF3N6O3.C24H22ClF3N6O4.C24H22ClF3N6O3.C20H21F3N6O/c1-25(2,13-37)14-39-21-11-31-10-20(32-21)33-24(38)36-17-6-7-35(12-17)19-9-18(27)22(34-23(19)36)15-4-3-5-16(8-15)26(28,29)30;25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)9-15)23(37)31-19-8-20(30-12-29-19)38-11-16(36)10-35;25-17-10-18-22(32-21(17)14-3-1-4-15(9-14)24(26,27)28)34(16-5-6-33(18)13-16)23(36)31-19-11-29-12-20(30-19)37-8-2-7-35;21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16/h3-5,8-11,17,37H,6-7,12-14H2,1-2H3,(H,32,33,38);1-3,6-8,12,15-16,35-36H,4-5,9-11H2,(H,29,30,31,37);1,3-4,9-12,16,35H,2,5-8,13H2,(H,30,31,36);1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30)/t17-;15-,16-;16-;13-,15+/m0000/s1
• InChIKey: GQCOLNGPRZDRJK-XQYOPSOGSA-N
• XLogP: 17.05
• TPSA: 395.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2067.25
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158331887) is (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(CO)COc1cncc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.O=C(Nc1cc(OC[C@@H](O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@@H]3C(F)(F)F)ccc2N2CC[C@H]1C2.O=C(Nc1cncc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is GQCOLNGPRZDRJK-XQYOPSOGSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3.C24H22ClF3N6O4.C24H22ClF3N6O3.C20H21F3N6O/c1-25(2,13-37)14-39-21-11-31-10-20(32-21)33-24(38)36-17-6-7-35(12-17)19-9-18(27)22(34-23(19)36)15-4-3-5-16(8-15)26(28,29)30;25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)9-15)23(37)31-19-8-20(30-12-29-19)38-11-16(36)10-35;25-17-10-18-22(32-21(17)14-3-1-4-15(9-14)24(26,27)28)34(16-5-6-33(18)13-16)23(36)31-19-11-29-12-20(30-19)37-8-2-7-35;21-20(22,23)15-4-3-10-28(15)17-7-6-14-18(26-17)29(13-8-11-27(14)12-13)19(30)25-16-5-1-2-9-24-16/h3-5,8-11,17,37H,6-7,12-14H2,1-2H3,(H,32,33,38);1-3,6-8,12,15-16,35-36H,4-5,9-11H2,(H,29,30,31,37);1,3-4,9-12,16,35H,2,5-8,13H2,(H,30,31,36);1-2,5-7,9,13,15H,3-4,8,10-12H2,(H,24,25,30)/t17-;15-,16-;16-;13-,15+/m0000/s1.

What are the key properties of (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 2067.25 g/mol, XLogP of 17.05, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxy-2,2-dimethylpropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158331887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).