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

C14H11ClFN3O — CID 25189765

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESCn1c(C#N)ccc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFN3O/c1-19-9(7-17)5-6-13(19)14(20)18-8-10-11(15)3-2-4-12(10)16/h2-6H,8H2,1H3,(H,18,20)
InChIKeyJKCQLWIVXXRKFI-UHFFFAOYSA-N
MW291.71 g/mol
LogP2.62
Rot. Bonds3

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

N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide (PubChem CID 25189765) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide
PubChem CID25189765
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide
SMILESCn1c(C#N)ccc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFN3O/c1-19-9(7-17)5-6-13(19)14(20)18-8-10-11(15)3-2-4-12(10)16/h2-6H,8H2,1H3,(H,18,20)
InChIKeyJKCQLWIVXXRKFI-UHFFFAOYSA-N
XLogP2.62
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Chlorophenyl)methyl]pyrrole-2-carboxamide
CID 3239748
N-[(1s)-1-(2-Chloro-6-Fluorophenyl)ethyl]-5-Cyano-1-Methyl-1h-Pyrrole-2-Carboxamide
CID 24857830
N-[2-(4-chlorophenyl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24820012
1-Methyl-1H-pyrrole-2-carboxylic acid 4-fluoro-benzylamide
CID 11085643
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 25189626
N-[(2-chloro-6-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 25189693
N-[(2-chloro-6-fluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189694
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189699
N-[(2-fluorophenyl)methyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 10889774
1-Methyl-1H-pyrrole-2-carboxylic acid 3-fluoro-benzylamide
CID 11128161
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 162677071
N-[(2-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489244

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide (CID 25189765) is N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide is Cn1c(C#N)ccc1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide?
The InChIKey is JKCQLWIVXXRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c1-19-9(7-17)5-6-13(19)14(20)18-8-10-11(15)3-2-4-12(10)16/h2-6H,8H2,1H3,(H,18,20).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide has a molecular weight of 291.71 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 25189765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).