N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide

C15H13ClFN3O — CID 74335094

IUPACN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)
InChIKeyOVRPUVGBRNDNAS-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.18
Rot. Bonds3

About N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide

N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide (PubChem CID 74335094) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
PubChem CID74335094
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC NameN-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
InChIInChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)
InChIKeyOVRPUVGBRNDNAS-UHFFFAOYSA-N
XLogP3.18
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
CID 123981343
(2S)-2-[1-(2-chloro-6-fluorophenyl)ethylcarbamoylamino]-N,N-dimethylpropanamide
CID 91662685
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]pentanamide
CID 119343650
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
2-amino-N-[1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpentanamide
CID 119818781
3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004984
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625249
tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate
CID 123136438
N-[1-(2-chloro-6-fluorophenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119343651
N-[1-(4-cyanophenyl)ethyl]-5-(4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 154858264
3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100683786

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide (CID 74335094) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide is CC(NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl.
What is the InChIKey of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The InChIKey is OVRPUVGBRNDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21).
What are the key properties of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide?
N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide has a molecular weight of 305.74 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 74335094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).