N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide

C16H15ClFN3O — CID 25189767

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(C#N)cc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3O/c1-10(2)21-9-11(7-19)6-15(21)16(22)20-8-12-13(17)4-3-5-14(12)18/h3-6,9-10H,8H2,1-2H3,(H,20,22)
InChIKeySXGJAPKAZXSCJQ-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.66
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 25189767) has the molecular formula C16H15ClFN3O and a molecular weight of 319.77 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID25189767
Molecular FormulaC16H15ClFN3O
Molecular Weight319.77 g/mol
Exact Mass319.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(C#N)cc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C16H15ClFN3O/c1-10(2)21-9-11(7-19)6-15(21)16(22)20-8-12-13(17)4-3-5-14(12)18/h3-6,9-10H,8H2,1-2H3,(H,20,22)
InChIKeySXGJAPKAZXSCJQ-UHFFFAOYSA-N
XLogP3.66
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489242
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
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-chloropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230228
1-methyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 2542487
2-(2-benzoyl-1H-pyrrol-1-yl)-N-(4-chlorobenzyl)acetamide
CID 16011770
N-[2-(4-chlorophenyl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24820012
1H-Pyrrole-2-carboxylic acid 3-fluoro-benzylamide
CID 10987728
1-Methyl-1H-pyrrole-2-carboxylic acid 4-fluoro-benzylamide
CID 11085643
N-benzyl-1-methyl-1H-pyrrole-2-carboxamide
CID 11127627
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide (CID 25189767) is N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(C#N)cc1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is SXGJAPKAZXSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O/c1-10(2)21-9-11(7-19)6-15(21)16(22)20-8-12-13(17)4-3-5-14(12)18/h3-6,9-10H,8H2,1-2H3,(H,20,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 319.77 g/mol, XLogP of 3.66, 4 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]-4-cyano-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 25189767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).