(9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C29H29ClF3N5O4 — CID 121350483

About (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121350483) has the molecular formula C29H29ClF3N5O4 and a molecular weight of 604.03 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121350483
• Molecular Formula: C29H29ClF3N5O4
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.19
• IUPAC Name: (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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(Nc1cccc(OCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
• InChI: InChI=1S/C29H29ClF3N5O4/c30-21-16-22-27(36-26(21)18-5-3-6-19(15-18)29(31,32)33)38(20-10-11-37(22)17-20)28(39)35-23-7-4-8-24(34-23)40-13-14-42-25-9-1-2-12-41-25/h3-8,15-16,20,25H,1-2,9-14,17H2,(H,34,35,39)/t20-,25?/m0/s1
• InChIKey: DSNAOQKYYLYMBJ-JINQPTGOSA-N
• XLogP: 6.37
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121350483) is (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-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(Nc1cccc(OCCOC2CCCCO2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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 DSNAOQKYYLYMBJ-JINQPTGOSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4/c30-21-16-22-27(36-26(21)18-5-3-6-19(15-18)29(31,32)33)38(20-10-11-37(22)17-20)28(39)35-23-7-4-8-24(34-23)40-13-14-42-25-9-1-2-12-41-25/h3-8,15-16,20,25H,1-2,9-14,17H2,(H,34,35,39)/t20-,25?/m0/s1.

What are the key properties of (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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-[6-[2-(oxan-2-yloxy)ethoxy]-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 604.03 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-[2-(oxan-2-yloxy)ethoxy]-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 121350483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).