(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C73H66Cl3F9N16O11 — CID 158575061

About (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 158575061) has the molecular formula C73H66Cl3F9N16O11 and a molecular weight of 1620.77 g/mol. Its IUPAC name is (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 158575061
• Molecular Formula: C73H66Cl3F9N16O11
• Molecular Weight: 1620.77 g/mol
• Exact Mass: 1618.40
• IUPAC Name: (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1ccc(OC[C@@H](O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cccc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cnc(OC[C@@H](O)CO)nc1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C25H23ClF3N5O4.C24H22ClF3N6O4.C24H21ClF3N5O3/c26-19-9-20-23(32-22(19)14-2-1-3-15(8-14)25(27,28)29)34(16-6-7-33(20)11-16)24(37)31-21-5-4-18(10-30-21)38-13-17(36)12-35;25-18-7-19-21(32-20(18)13-2-1-3-14(6-13)24(26,27)28)34(16-4-5-33(19)10-16)23(37)31-15-8-29-22(30-9-15)38-12-17(36)11-35;25-17-12-18-22(31-21(17)14-3-1-4-15(11-14)24(26,27)28)33(16-7-8-32(18)13-16)23(35)30-19-5-2-6-20(29-19)36-10-9-34/h1-5,8-10,16-17,35-36H,6-7,11-13H2,(H,30,31,37);1-3,6-9,16-17,35-36H,4-5,10-12H2,(H,31,37);1-6,11-12,16,34H,7-10,13H2,(H,29,30,35)/t2*16-,17-;16-/m000/s1
• InChIKey: HSODNIGMVGMKQP-GTXQGVPUSA-N
• XLogP: 12.57
• TPSA: 325.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1620.77
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 158575061) is (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccc(OC[C@@H](O)CO)cn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cccc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cnc(OC[C@@H](O)CO)nc1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is HSODNIGMVGMKQP-GTXQGVPUSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4.C24H22ClF3N6O4.C24H21ClF3N5O3/c26-19-9-20-23(32-22(19)14-2-1-3-15(8-14)25(27,28)29)34(16-6-7-33(20)11-16)24(37)31-21-5-4-18(10-30-21)38-13-17(36)12-35;25-18-7-19-21(32-20(18)13-2-1-3-14(6-13)24(26,27)28)34(16-4-5-33(19)10-16)23(37)31-15-8-29-22(30-9-15)38-12-17(36)11-35;25-17-12-18-22(31-21(17)14-3-1-4-15(11-14)24(26,27)28)33(16-7-8-32(18)13-16)23(35)30-19-5-2-6-20(29-19)36-10-9-34/h1-5,8-10,16-17,35-36H,6-7,11-13H2,(H,30,31,37);1-3,6-9,16-17,35-36H,4-5,10-12H2,(H,31,37);1-6,11-12,16,34H,7-10,13H2,(H,29,30,35)/t2*16-,17-;16-/m000/s1.

What are the key properties of (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1620.77 g/mol, XLogP of 12.57, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]pyrimidin-5-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-(2-hydroxyethoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158575061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).