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

C27H26ClF3N6O4 — CID 121350582

About (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350582) has the molecular formula C27H26ClF3N6O4 and a molecular weight of 590.99 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121350582
• Molecular Formula: C27H26ClF3N6O4
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.17
• IUPAC Name: (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OCC(COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n2)O1
• InChI: InChI=1S/C27H26ClF3N6O4/c1-26(2)40-14-18(41-26)13-39-22-11-32-10-21(33-22)34-25(38)37-17-6-7-36(12-17)20-9-19(28)23(35-24(20)37)15-4-3-5-16(8-15)27(29,30)31/h3-5,8-11,17-18H,6-7,12-14H2,1-2H3,(H,33,34,38)/t17-,18?/m0/s1
• InChIKey: YKAYPUAAWWLCOV-ZENAZSQFSA-N
• XLogP: 5.37
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350582) is (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OCC(COc2cncc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)n2)O1.

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

The InChIKey is YKAYPUAAWWLCOV-ZENAZSQFSA-N. The full InChI is InChI=1S/C27H26ClF3N6O4/c1-26(2)40-14-18(41-26)13-39-22-11-32-10-21(33-22)34-25(38)37-17-6-7-36(12-17)20-9-19(28)23(35-24(20)37)15-4-3-5-16(8-15)27(29,30)31/h3-5,8-11,17-18H,6-7,12-14H2,1-2H3,(H,33,34,38)/t17-,18?/m0/s1.

What are the key properties of (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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 590.99 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-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 121350582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).