methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate

C18H18FN3O3 — CID 86994028

IUPACmethyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N2CCCC2c2ccncc2)c1
InChIInChI=1S/C18H18FN3O3/c1-25-17(23)13-4-5-14(19)15(11-13)21-18(24)22-10-2-3-16(22)12-6-8-20-9-7-12/h4-9,11,16H,2-3,10H2,1H3,(H,21,24)
InChIKeyACVKCKGUFVAOFO-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.38
Rot. Bonds3

About methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate

methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate (PubChem CID 86994028) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
PubChem CID86994028
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Namemethyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N2CCCC2c2ccncc2)c1
InChIInChI=1S/C18H18FN3O3/c1-25-17(23)13-4-5-14(19)15(11-13)21-18(24)22-10-2-3-16(22)12-6-8-20-9-7-12/h4-9,11,16H,2-3,10H2,1H3,(H,21,24)
InChIKeyACVKCKGUFVAOFO-UHFFFAOYSA-N
XLogP3.38
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 124619097
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
methyl 5-chloro-2-methoxy-4-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 51116489
(2R)-N-(2,5-diethylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124731980
(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94078516
(2R)-2-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 124617297
(2S)-N'-(4-fluorobenzoyl)-2-pyridin-4-ylpyrrolidine-1-carbohydrazide
CID 94336529
(2R)-N-(2-ethoxy-3-pyridinyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94170252
N-(2-cyano-4-fluorophenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78896587
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
N-(2-phenylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 86987177
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 166209944

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate (CID 86994028) is methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)N2CCCC2c2ccncc2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate?
The InChIKey is ACVKCKGUFVAOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-25-17(23)13-4-5-14(19)15(11-13)21-18(24)22-10-2-3-16(22)12-6-8-20-9-7-12/h4-9,11,16H,2-3,10H2,1H3,(H,21,24).
What are the key properties of methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate?
methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate has a molecular weight of 343.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 86994028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).