(9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C53H52Cl2F6N12O10 — CID 159582032

About (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 159582032) has the molecular formula C53H52Cl2F6N12O10 and a molecular weight of 1201.97 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 159582032
• Molecular Formula: C53H52Cl2F6N12O10
• Molecular Weight: 1201.97 g/mol
• Exact Mass: 1200.32
• IUPAC Name: (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: COc1ncc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H](O)CO)c2)cc1C(F)(F)F.COc1ncc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H]3COC(C)(C)O3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H28ClF3N6O5.C25H24ClF3N6O5/c1-27(2)42-14-18(43-27)13-41-22-9-16(4-6-33-22)35-26(39)38-17-5-7-37(12-17)21-10-20(29)23(36-24(21)38)15-8-19(28(30,31)32)25(40-3)34-11-15;1-39-23-17(25(27,28)29)6-13(9-31-23)21-18(26)8-19-22(33-21)35(15-3-5-34(19)10-15)24(38)32-14-2-4-30-20(7-14)40-12-16(37)11-36/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3,(H,33,35,39);2,4,6-9,15-16,36-37H,3,5,10-12H2,1H3,(H,30,32,38)/t17-,18+;15-,16-/m00/s1
• InChIKey: MJDGUYLCNNPOAL-FUJGEUFHSA-N
• XLogP: 8.96
• TPSA: 244.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.97
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 159582032) is (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is COc1ncc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H](O)CO)c2)cc1C(F)(F)F.COc1ncc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC[C@@H]3COC(C)(C)O3)c2)cc1C(F)(F)F.

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

The InChIKey is MJDGUYLCNNPOAL-FUJGEUFHSA-N. The full InChI is InChI=1S/C28H28ClF3N6O5.C25H24ClF3N6O5/c1-27(2)42-14-18(43-27)13-41-22-9-16(4-6-33-22)35-26(39)38-17-5-7-37(12-17)21-10-20(29)23(36-24(21)38)15-8-19(28(30,31)32)25(40-3)34-11-15;1-39-23-17(25(27,28)29)6-13(9-31-23)21-18(26)8-19-22(33-21)35(15-3-5-34(19)10-15)24(38)32-14-2-4-30-20(7-14)40-12-16(37)11-36/h4,6,8-11,17-18H,5,7,12-14H2,1-3H3,(H,33,35,39);2,4,6-9,15-16,36-37H,3,5,10-12H2,1H3,(H,30,32,38)/t17-,18+;15-,16-/m00/s1.

What are the key properties of (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-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]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1201.97 g/mol, XLogP of 8.96, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 159582032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).