(9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C45H41Cl2F6N9O4 — CID 137490624

About (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 137490624) has the molecular formula C45H41Cl2F6N9O4 and a molecular weight of 956.78 g/mol. Its IUPAC name is (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 137490624
• Molecular Formula: C45H41Cl2F6N9O4
• Molecular Weight: 956.78 g/mol
• Exact Mass: 955.26
• IUPAC Name: (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OC[C@H](COc2cnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4C[C@@H]3CCC4c3cc(-c4nc5c(cc4Cl)N4CCC[C@@H](C4)N5)cc(C(F)(F)F)c3)nc2)O1
• InChI: InChI=1S/C45H41Cl2F6N9O4/c1-43(2)65-22-31(66-43)21-64-30-17-54-41(55-18-30)59-42(63)62-29-8-9-34(61(20-29)36-16-33(47)37(58-40(36)62)23-5-3-6-26(12-23)44(48,49)50)24-11-25(14-27(13-24)45(51,52)53)38-32(46)15-35-39(57-38)56-28-7-4-10-60(35)19-28/h3,5-6,11-18,28-29,31,34H,4,7-10,19-22H2,1-2H3,(H,56,57)(H,54,55,59,63)/t28-,29-,31-,34?/m0/s1
• InChIKey: LYZVGEJDDODNTD-PGMOFBCVSA-N
• XLogP: 10.63
• TPSA: 130.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.78
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 137490624) is (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@H](COc2cnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4C[C@@H]3CCC4c3cc(-c4nc5c(cc4Cl)N4CCC[C@@H](C4)N5)cc(C(F)(F)F)c3)nc2)O1.

What is the InChIKey of (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is LYZVGEJDDODNTD-PGMOFBCVSA-N. The full InChI is InChI=1S/C45H41Cl2F6N9O4/c1-43(2)65-22-31(66-43)21-64-30-17-54-41(55-18-30)59-42(63)62-29-8-9-34(61(20-29)36-16-33(47)37(58-40(36)62)23-5-3-6-26(12-23)44(48,49)50)24-11-25(14-27(13-24)45(51,52)53)38-32(46)15-35-39(57-38)56-28-7-4-10-60(35)19-28/h3,5-6,11-18,28-29,31,34H,4,7-10,19-22H2,1-2H3,(H,56,57)(H,54,55,59,63)/t28-,29-,31-,34?/m0/s1.

What are the key properties of (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 956.78 g/mol, XLogP of 10.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-12-[3-[(9S)-4-chloro-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]-5-(trifluoromethyl)phenyl]-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 137490624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).