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

C24H23ClF3N5O3 — CID 118401953

IUPACN-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC(F)(F)F)cc(Cl)c32)C1
InChIInChI=1S/C24H23ClF3N5O3/c1-3-20(34)32-9-5-4-6-16(13-32)33-21-18(25)11-17(36-24(26,27)28)12-19(21)30-23(33)31-22(35)15-7-8-29-14(2)10-15/h3,7-8,10-12,16H,1,4-6,9,13H2,2H3,(H,30,31,35)/t16-/m1/s1
InChIKeyYKZXFJPXZADMAM-MRXNPFEDSA-N
MW521.93 g/mol
LogP5.28
Rot. Bonds5

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

N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118401953) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118401953
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC NameN-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC(F)(F)F)cc(Cl)c32)C1
InChIInChI=1S/C24H23ClF3N5O3/c1-3-20(34)32-9-5-4-6-16(13-32)33-21-18(25)11-17(36-24(26,27)28)12-19(21)30-23(33)31-22(35)15-7-8-29-14(2)10-15/h3,7-8,10-12,16H,1,4-6,9,13H2,2H3,(H,30,31,35)/t16-/m1/s1
InChIKeyYKZXFJPXZADMAM-MRXNPFEDSA-N
XLogP5.28
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.93
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-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-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118401953) is N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC(F)(F)F)cc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is YKZXFJPXZADMAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-3-20(34)32-9-5-4-6-16(13-32)33-21-18(25)11-17(36-24(26,27)28)12-19(21)30-23(33)31-22(35)15-7-8-29-14(2)10-15/h3,7-8,10-12,16H,1,4-6,9,13H2,2H3,(H,30,31,35)/t16-/m1/s1.
What are the key properties of N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 521.93 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(trifluoromethoxy)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).