methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate

C27H25ClFN3O3 — CID 144574759

IUPACmethyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate
SMILES[H]/N=C(\c1ccc(C(=O)OC)cc1F)c1ncccc1NC(=O)c1c(Cl)cccc1C1CCCCC1
InChIInChI=1S/C27H25ClFN3O3/c1-35-27(34)17-12-13-19(21(29)15-17)24(30)25-22(11-6-14-31-25)32-26(33)23-18(9-5-10-20(23)28)16-7-3-2-4-8-16/h5-6,9-16,30H,2-4,7-8H2,1H3,(H,32,33)/b30-24+
InChIKeyIZLAVISFEZPBLQ-BGABXYSRSA-N
MW493.97 g/mol
LogP6.38
Rot. Bonds6

About methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate

methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate (PubChem CID 144574759) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate
PubChem CID144574759
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Namemethyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate
SMILES[H]/N=C(\c1ccc(C(=O)OC)cc1F)c1ncccc1NC(=O)c1c(Cl)cccc1C1CCCCC1
InChIInChI=1S/C27H25ClFN3O3/c1-35-27(34)17-12-13-19(21(29)15-17)24(30)25-22(11-6-14-31-25)32-26(33)23-18(9-5-10-20(23)28)16-7-3-2-4-8-16/h5-6,9-16,30H,2-4,7-8H2,1H3,(H,32,33)/b30-24+
InChIKeyIZLAVISFEZPBLQ-BGABXYSRSA-N
XLogP6.38
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate 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

2-chloro-6-cyclopropyl-N-(2-ethanimidoyl-3-fluorophenyl)benzamide
CID 144575015
1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]piperidine-4-carboxylic acid
CID 144575020
methyl 3-[(3-bromopyridine-2-carbonyl)amino]-4-chlorobenzoate
CID 107518080
(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
CID 144574986
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
methyl 4-[(5-chloropyridine-2-carbonyl)amino]-3-fluorobenzoate
CID 122140941
methyl 3-cyclohexylbenzoate
CID 67160762
4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
CID 144574776
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate (CID 144574759) is methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate is [H]/N=C(\c1ccc(C(=O)OC)cc1F)c1ncccc1NC(=O)c1c(Cl)cccc1C1CCCCC1.
What is the InChIKey of methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate?
The InChIKey is IZLAVISFEZPBLQ-BGABXYSRSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-35-27(34)17-12-13-19(21(29)15-17)24(30)25-22(11-6-14-31-25)32-26(33)23-18(9-5-10-20(23)28)16-7-3-2-4-8-16/h5-6,9-16,30H,2-4,7-8H2,1H3,(H,32,33)/b30-24+.
What are the key properties of methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate?
methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate has a molecular weight of 493.97 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-chloro-6-cyclohexylbenzoyl)amino]pyridine-2-carboximidoyl]-3-fluorobenzoate is sourced from PubChem (CID 144574759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).