2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol

C30H29F4N5O2 — CID 118201262

About 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 118201262) has the molecular formula C30H29F4N5O2 and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 118201262
• Molecular Formula: C30H29F4N5O2
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H29F4N5O2/c1-17-26(38(3)37-36-17)20-15-23-25(35-16-20)21-9-10-22(29(2,40)30(32,33)34)24(31)28(21)39(23)27(18-7-5-4-6-8-18)19-11-13-41-14-12-19/h4-10,15-16,19,27,40H,11-14H2,1-3H3/t27-,29?/m1/s1
• InChIKey: HNKXKBIQGMOJMX-SCBLGKRXSA-N
• XLogP: 6.22
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol (CID 118201262) is 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is HNKXKBIQGMOJMX-SCBLGKRXSA-N. The full InChI is InChI=1S/C30H29F4N5O2/c1-17-26(38(3)37-36-17)20-15-23-25(35-16-20)21-9-10-22(29(2,40)30(32,33)34)24(31)28(21)39(23)27(18-7-5-4-6-8-18)19-11-13-41-14-12-19/h4-10,15-16,19,27,40H,11-14H2,1-3H3/t27-,29?/m1/s1.

What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol?

2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 567.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118201262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).