(3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone

C31H30F2N6O2 — CID 118196591

About (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone

(3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone (PubChem CID 118196591) has the molecular formula C31H30F2N6O2 and a molecular weight of 556.62 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone
• PubChem CID: 118196591
• Molecular Formula: C31H30F2N6O2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(F)(F)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H30F2N6O2/c1-19-28(37(2)36-35-19)23-15-26-27(34-16-23)24-14-22(30(40)38-17-31(32,33)18-38)8-9-25(24)39(26)29(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14-16,21,29H,10-13,17-18H2,1-2H3
• InChIKey: XTQIURKKNPNLQU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone (CID 118196591) is (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone is Cc1nnn(C)c1-c1cnc2c3cc(C(=O)N4CC(F)(F)C4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone?

The InChIKey is XTQIURKKNPNLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-19-28(37(2)36-35-19)23-15-26-27(34-16-23)24-14-22(30(40)38-17-31(32,33)18-38)8-9-25(24)39(26)29(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14-16,21,29H,10-13,17-18H2,1-2H3.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone has a molecular weight of 556.62 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]methanone is sourced from PubChem (CID 118196591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).