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

C23H20ClF3N6O3 — CID 121359631

About (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359631) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359631
• Molecular Formula: C23H20ClF3N6O3
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.12
• IUPAC Name: (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1ccnc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C23H20ClF3N6O3/c24-16-11-17-20(31-19(16)13-2-1-3-14(10-13)23(25,26)27)33(15-5-7-32(17)12-15)22(35)30-18-4-6-28-21(29-18)36-9-8-34/h1-4,6,10-11,15,34H,5,7-9,12H2,(H,28,29,30,35)/t15-/m0/s1
• InChIKey: CGDQDWOHWUQWLH-HNNXBMFYSA-N
• XLogP: 4.21
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.90
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359631) is (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

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

The InChIKey is CGDQDWOHWUQWLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c24-16-11-17-20(31-19(16)13-2-1-3-14(10-13)23(25,26)27)33(15-5-7-32(17)12-15)22(35)30-18-4-6-28-21(29-18)36-9-8-34/h1-4,6,10-11,15,34H,5,7-9,12H2,(H,28,29,30,35)/t15-/m0/s1.

What are the key properties of (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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-[2-(2-hydroxyethoxy)pyrimidin-4-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 520.90 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[2-(2-hydroxyethoxy)pyrimidin-4-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 121359631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).