(3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]methanone

C31H30F2N6O2 — CID 118196584

IUPAC(3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]methanone
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)N4CC(F)(F)C4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H30F2N6O2/c1-19-28(37(2)36-35-19)23-15-26-27(34-16-23)24-9-8-22(30(40)38-17-31(32,33)18-38)14-25(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
InChIKeyPXSRDPJMRXSYOL-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.40
Rot. Bonds5

About (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-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-7-yl]methanone (PubChem CID 118196584) 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-7-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-7-yl]methanone
PubChem CID118196584
Molecular FormulaC31H30F2N6O2
Molecular Weight556.62 g/mol
Exact Mass556.24
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-7-yl]methanone
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)N4CC(F)(F)C4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H30F2N6O2/c1-19-28(37(2)36-35-19)23-15-26-27(34-16-23)24-9-8-22(30(40)38-17-31(32,33)18-38)14-25(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
InChIKeyPXSRDPJMRXSYOL-UHFFFAOYSA-N
XLogP5.40
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]methanone with MolForge

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Related Compounds

US10683290, Example 25
CID 134485952
US10174024, Example 57
CID 138374962
Propan-2-yl 4-[6-[2,5-difluoro-4-(pyrrolidine-1-carbonyl)phenyl]triazolo[4,5-c]pyridin-3-yl]piperidine-1-carboxylate
CID 132486941
Propan-2-yl 4-[6-[4-(azetidine-1-carbonyl)-2,5-difluorophenyl]triazolo[4,5-c]pyridin-3-yl]piperidine-1-carboxylate
CID 137631474
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-propan-2-ylpyrido[3,2-b]indole
CID 168273940
1-[1-(difluoromethyl)pyrazol-4-yl]-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 89927752
1-[1-(difluoromethyl)pyrazol-4-yl]-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
CID 89943723
5-[7-(3-Fluoroazetidine-1-carbonyl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196327
2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
US10112941, Example 462
CID 118196455
5-[6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196482
US10112941, Example 428
CID 118196591

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-7-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-7-yl]methanone (CID 118196584) is (3,3-difluoroazetidin-1-yl)-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-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-7-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-7-yl]methanone is Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)N4CC(F)(F)C4)cc3n(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-7-yl]methanone?
The InChIKey is PXSRDPJMRXSYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2/c1-19-28(37(2)36-35-19)23-15-26-27(34-16-23)24-9-8-22(30(40)38-17-31(32,33)18-38)14-25(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-7-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-7-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-7-yl]methanone is sourced from PubChem (CID 118196584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).