4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide

C32H28FN7O — CID 126485188

IUPAC4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide
SMILESCCc1cc(C(=O)NCC#N)cc(F)c1N(C)c1cc2c(ncn2C)c(N=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H28FN7O/c1-4-21-17-24(32(41)35-16-15-34)18-25(33)30(21)40(3)27-19-26-29(36-20-39(26)2)31(37-27)38-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-20H,4,16H2,1-3H3,(H,35,41)
InChIKeyDLXKEJDHYGDNOL-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.86
Rot. Bonds8

About 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide

4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide (PubChem CID 126485188) has the molecular formula C32H28FN7O and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide
PubChem CID126485188
Molecular FormulaC32H28FN7O
Molecular Weight545.62 g/mol
Exact Mass545.23
IUPAC Name4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide
SMILESCCc1cc(C(=O)NCC#N)cc(F)c1N(C)c1cc2c(ncn2C)c(N=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H28FN7O/c1-4-21-17-24(32(41)35-16-15-34)18-25(33)30(21)40(3)27-19-26-29(36-20-39(26)2)31(37-27)38-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-20H,4,16H2,1-3H3,(H,35,41)
InChIKeyDLXKEJDHYGDNOL-UHFFFAOYSA-N
XLogP5.86
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(benzhydrylideneamino)-N-(2-ethyl-6-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine
CID 126485277
4-(benzhydrylideneamino)-N-(6-fluoro-4-methyl-3-pyridinyl)-1-methylimidazo[4,5-c]pyridin-6-amine
CID 126494991
5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-6-chloro-4-ethylpyridine-2-carbonitrile
CID 126485285
7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 154071676
N-(cyanomethyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 138042785
tert-butyl N-[6-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 58180611
cis-(1R,2R)-N-[6-(5-cyano-2-ethyl-N-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 145234491
N-[(2,4-dimethoxyphenyl)methyl]-6-(2-ethyl-4,6-difluoroanilino)-1-methylimidazo[4,5-c]pyridine-4-carboxamide
CID 126485379
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 162372952
2-[butyl(methyl)amino]-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 109172478
[4-(cyanomethylcarbamoyl)phenyl] acetate
CID 3359307
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide?
The IUPAC name of 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide (CID 126485188) is 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide.
What is the SMILES notation for 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide?
The canonical SMILES for 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide is CCc1cc(C(=O)NCC#N)cc(F)c1N(C)c1cc2c(ncn2C)c(N=C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide?
The InChIKey is DLXKEJDHYGDNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O/c1-4-21-17-24(32(41)35-16-15-34)18-25(33)30(21)40(3)27-19-26-29(36-20-39(26)2)31(37-27)38-28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-20H,4,16H2,1-3H3,(H,35,41).
What are the key properties of 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide?
4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide has a molecular weight of 545.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzhydrylideneamino)-1-methylimidazo[4,5-c]pyridin-6-yl]-methylamino]-N-(cyanomethyl)-3-ethyl-5-fluorobenzamide is sourced from PubChem (CID 126485188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).