(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C76H72ClF8N17O9 — CID 158042965

About (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158042965) has the molecular formula C76H72ClF8N17O9 and a molecular weight of 1554.96 g/mol. Its IUPAC name is (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-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-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158042965
• Molecular Formula: C76H72ClF8N17O9
• Molecular Weight: 1554.96 g/mol
• Exact Mass: 1553.53
• IUPAC Name: (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccnc(OC[C@@H](O)CO)c1.Cc1cc2c(nc1-c1cccc(C(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)C1CCN2C1.Cc1ccc2c(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C26H26F3N5O4.C26H27F2N5O4.C24H19ClF3N7O/c1-15-9-21(16-3-2-4-17(10-16)26(27,28)29)32-24-23(15)33-8-6-19(12-33)34(24)25(37)31-18-5-7-30-22(11-18)38-14-20(36)13-35;1-15-9-21-25(31-23(15)16-3-2-4-17(10-16)24(27)28)33(19-6-8-32(21)12-19)26(36)30-18-5-7-29-22(11-18)37-14-20(35)13-34;1-12-5-6-16-20(29-12)32-33-21(16)31-23(36)35-15-7-8-34(11-15)18-10-17(25)19(30-22(18)35)13-3-2-4-14(9-13)24(26,27)28/h2-5,7,9-11,19-20,35-36H,6,8,12-14H2,1H3,(H,30,31,37);2-5,7,9-11,19-20,24,34-35H,6,8,12-14H2,1H3,(H,29,30,36);2-6,9-10,15H,7-8,11H2,1H3,(H2,29,31,32,33,36)/t19-,20-;19?,20-;15-/m000/s1
• InChIKey: FIOOSILMZNFYRT-ZPQWFATPSA-N
• XLogP: 13.22
• TPSA: 312.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1554.96
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-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-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158042965) is (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-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-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-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-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2cccc(C(F)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccnc(OC[C@@H](O)CO)c1.Cc1cc2c(nc1-c1cccc(C(F)F)c1)N(C(=O)Nc1ccnc(OC[C@@H](O)CO)c1)C1CCN2C1.Cc1ccc2c(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is FIOOSILMZNFYRT-ZPQWFATPSA-N. The full InChI is InChI=1S/C26H26F3N5O4.C26H27F2N5O4.C24H19ClF3N7O/c1-15-9-21(16-3-2-4-17(10-16)26(27,28)29)32-24-23(15)33-8-6-19(12-33)34(24)25(37)31-18-5-7-30-22(11-18)38-14-20(36)13-35;1-15-9-21-25(31-23(15)16-3-2-4-17(10-16)24(27)28)33(19-6-8-32(21)12-19)26(36)30-18-5-7-29-22(11-18)37-14-20(35)13-34;1-12-5-6-16-20(29-12)32-33-21(16)31-23(36)35-15-7-8-34(11-15)18-10-17(25)19(30-22(18)35)13-3-2-4-14(9-13)24(26,27)28/h2-5,7,9-11,19-20,35-36H,6,8,12-14H2,1H3,(H,30,31,37);2-5,7,9-11,19-20,24,34-35H,6,8,12-14H2,1H3,(H,29,30,36);2-6,9-10,15H,7-8,11H2,1H3,(H2,29,31,32,33,36)/t19-,20-;19?,20-;15-/m000/s1.

What are the key properties of (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1554.96 g/mol, XLogP of 13.22, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;5-[3-(difluoromethyl)phenyl]-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158042965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).