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

C60H58F8N10O4 — CID 158181076

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 158181076) has the molecular formula C60H58F8N10O4 and a molecular weight of 1135.17 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: 158181076
• Molecular Formula: C60H58F8N10O4
• Molecular Weight: 1135.17 g/mol
• Exact Mass: 1134.45
• 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.Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/2C30H29F4N5O2/c2*1-17-26(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/h2*4-10,15-16,19,27,40H,11-14H2,1-3H3/t2*27-,29?/m11/s1
• InChIKey: FYPGVMSJYPXHTC-BVBSQFMESA-N
• XLogP: 12.44
• TPSA: 155.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.17
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 158181076) 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.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 FYPGVMSJYPXHTC-BVBSQFMESA-N. The full InChI is InChI=1S/2C30H29F4N5O2/c2*1-17-26(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/h2*4-10,15-16,19,27,40H,11-14H2,1-3H3/t2*27-,29?/m11/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 1135.17 g/mol, XLogP of 12.44, 10 rotatable bonds, 2 hydrogen bond donors, and 14 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 158181076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).