N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C21H21ClF3N5O2 — CID 118401951

IUPACN-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCNC2)ccn1
InChIInChI=1S/C21H21ClF3N5O2/c1-12-8-13(5-7-27-12)19(31)29-20-28-17-10-15(32-21(23,24)25)9-16(22)18(17)30(20)14-4-2-3-6-26-11-14/h5,7-10,14,26H,2-4,6,11H2,1H3,(H,28,29,31)/t14-/m1/s1
InChIKeyOTQQCFKOAHQDCC-CQSZACIVSA-N
MW467.88 g/mol
LogP4.86
Rot. Bonds4

About N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118401951) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118401951
Molecular FormulaC21H21ClF3N5O2
Molecular Weight467.88 g/mol
Exact Mass467.13
IUPAC NameN-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCNC2)ccn1
InChIInChI=1S/C21H21ClF3N5O2/c1-12-8-13(5-7-27-12)19(31)29-20-28-17-10-15(32-21(23,24)25)9-16(22)18(17)30(20)14-4-2-3-6-26-11-14/h5,7-10,14,26H,2-4,6,11H2,1H3,(H,28,29,31)/t14-/m1/s1
InChIKeyOTQQCFKOAHQDCC-CQSZACIVSA-N
XLogP4.86
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-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 N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118401951) is N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cc(OC(F)(F)F)cc(Cl)c3n2[C@@H]2CCCCNC2)ccn1.
What is the InChIKey of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is OTQQCFKOAHQDCC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c1-12-8-13(5-7-27-12)19(31)29-20-28-17-10-15(32-21(23,24)25)9-16(22)18(17)30(20)14-4-2-3-6-26-11-14/h5,7-10,14,26H,2-4,6,11H2,1H3,(H,28,29,31)/t14-/m1/s1.
What are the key properties of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).