methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate

C15H18ClFN2O3 — CID 163586952

IUPACmethyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O3/c1-22-15(21)10-4-2-9(3-5-10)7-19-14(20)12-6-11(17)8-18-13(12)16/h6,8-10H,2-5,7H2,1H3,(H,19,20)
InChIKeyGMGVXBLSKDFOPS-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 163586952) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID163586952
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O3/c1-22-15(21)10-4-2-9(3-5-10)7-19-14(20)12-6-11(17)8-18-13(12)16/h6,8-10H,2-5,7H2,1H3,(H,19,20)
InChIKeyGMGVXBLSKDFOPS-UHFFFAOYSA-N
XLogP2.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 2566057
Alanine, N-(2-chloronicotinoyl)-3-phenyl-
CID 53560
2-chloro-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 2540441
8-(2-Chloronicotinamido)octanoic acid
CID 10614057
N-(nicotinoyl)-trans-4-aminomethylcyclohexanecarboxylic acid
CID 663417
(3S)-3-[(5-chloropyridine-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 90093848
(3S)-3-[(2,5-dichloropyridine-3-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 92044323
N-[5-(benzylamino)-4,4-difluoro-5-oxopentyl]-2-chloropyridine-3-carboxamide
CID 134849892
5-(4-chloro-2-fluorophenyl)-N-methylpyridine-3-carboxamide
CID 176431977
ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]acetate
CID 38029785
5-(2-chlorophenyl)-N-(2-methylpropyl)pyridine-3-carboxamide
CID 46032147
2-chloro-4-fluoro-N-((1-nicotinoylpiperidin-4-yl)methyl)benzamide
CID 71786517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 163586952) is methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(F)cnc2Cl)CC1.
What is the InChIKey of methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is GMGVXBLSKDFOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-22-15(21)10-4-2-9(3-5-10)7-19-14(20)12-6-11(17)8-18-13(12)16/h6,8-10H,2-5,7H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 328.77 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163586952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).