6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C25H22ClF4N3OS — CID 68973967

IUPAC6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCCNC3)nc1
InChIInChI=1S/C25H22ClF4N3OS/c26-21-8-5-15-11-31-9-1-2-20(15)23(21)35-14-19-7-4-17(13-32-19)24(34)33-12-16-3-6-18(10-22(16)27)25(28,29)30/h3-8,10,13,31H,1-2,9,11-12,14H2,(H,33,34)
InChIKeyHEXVUGUQEVRGOB-UHFFFAOYSA-N
MW523.98 g/mol
LogP6.15
Rot. Bonds6

About 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 68973967) has the molecular formula C25H22ClF4N3OS and a molecular weight of 523.98 g/mol. Its IUPAC name is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID68973967
Molecular FormulaC25H22ClF4N3OS
Molecular Weight523.98 g/mol
Exact Mass523.11
IUPAC Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCCNC3)nc1
InChIInChI=1S/C25H22ClF4N3OS/c26-21-8-5-15-11-31-9-1-2-20(15)23(21)35-14-19-7-4-17(13-32-19)24(34)33-12-16-3-6-18(10-22(16)27)25(28,29)30/h3-8,10,13,31H,1-2,9,11-12,14H2,(H,33,34)
InChIKeyHEXVUGUQEVRGOB-UHFFFAOYSA-N
XLogP6.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 68973967) is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCCNC3)nc1.
What is the InChIKey of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is HEXVUGUQEVRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3OS/c26-21-8-5-15-11-31-9-1-2-20(15)23(21)35-14-19-7-4-17(13-32-19)24(34)33-12-16-3-6-18(10-22(16)27)25(28,29)30/h3-8,10,13,31H,1-2,9,11-12,14H2,(H,33,34).
What are the key properties of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 68973967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).