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

C62H60F8N8O4 — CID 157212442

About 2-[3-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 157212442) has the molecular formula C62H60F8N8O4 and a molecular weight of 1133.20 g/mol. Its IUPAC name is 2-[3-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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: 157212442
• Molecular Formula: C62H60F8N8O4
• Molecular Weight: 1133.20 g/mol
• Exact Mass: 1132.46
• IUPAC Name: 2-[3-(1,4-dimethylpyrazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: Cc1cnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1cnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/2C31H30F4N4O2/c2*1-18-16-37-38(3)27(18)21-15-24-26(36-17-21)22-9-10-23(30(2,40)31(33,34)35)25(32)29(22)39(24)28(19-7-5-4-6-8-19)20-11-13-41-14-12-20/h2*4-10,15-17,20,28,40H,11-14H2,1-3H3/t2*28-,30?/m11/s1
• InChIKey: ASAPYKOJUNWQCV-SVFUCKEVSA-N
• XLogP: 13.65
• TPSA: 130.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.20
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol (CID 157212442) is 2-[3-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol is Cc1cnn(C)c1-c1cnc2c3ccc(C(C)(O)C(F)(F)F)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1cnn(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-(1,4-dimethylpyrazol-5-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 ASAPYKOJUNWQCV-SVFUCKEVSA-N. The full InChI is InChI=1S/2C31H30F4N4O2/c2*1-18-16-37-38(3)27(18)21-15-24-26(36-17-21)22-9-10-23(30(2,40)31(33,34)35)25(32)29(22)39(24)28(19-7-5-4-6-8-19)20-11-13-41-14-12-20/h2*4-10,15-17,20,28,40H,11-14H2,1-3H3/t2*28-,30?/m11/s1.

What are the key properties of 2-[3-(1,4-dimethylpyrazol-5-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-(1,4-dimethylpyrazol-5-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 1133.20 g/mol, XLogP of 13.65, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,4-dimethylpyrazol-5-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 157212442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).