N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide

C32H35FN6O2 — CID 118196455

About N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide

N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide (PubChem CID 118196455) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide
• PubChem CID: 118196455
• Molecular Formula: C32H35FN6O2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F
• InChI: InChI=1S/C32H35FN6O2/c1-19-29(38(5)37-36-19)23-17-26-28(34-18-23)24-11-12-25(32(3,4)35-20(2)40)27(33)31(24)39(26)30(21-9-7-6-8-10-21)22-13-15-41-16-14-22/h6-12,17-18,22,30H,13-16H2,1-5H3,(H,35,40)/t30-/m1/s1
• InChIKey: VPTJTZKWJIHVPF-SSEXGKCCSA-N
• XLogP: 5.82
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?

The IUPAC name of N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide (CID 118196455) is N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide.

What is the SMILES notation for N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?

The canonical SMILES for N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1F.

What is the InChIKey of N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?

The InChIKey is VPTJTZKWJIHVPF-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-19-29(38(5)37-36-19)23-17-26-28(34-18-23)24-11-12-25(32(3,4)35-20(2)40)27(33)31(24)39(26)30(21-9-7-6-8-10-21)22-13-15-41-16-14-22/h6-12,17-18,22,30H,13-16H2,1-5H3,(H,35,40)/t30-/m1/s1.

What are the key properties of N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?

N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide has a molecular weight of 554.67 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide is sourced from PubChem (CID 118196455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).