N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide

C17H17FN4O — CID 95239326

IUPACN-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(N2CCC[C@H](NC(=O)c3ccc[nH]3)C2)c(F)c1
InChIInChI=1S/C17H17FN4O/c18-14-9-12(10-19)5-6-16(14)22-8-2-3-13(11-22)21-17(23)15-4-1-7-20-15/h1,4-7,9,13,20H,2-3,8,11H2,(H,21,23)/t13-/m0/s1
InChIKeyQCIUENLQXVQHPP-ZDUSSCGKSA-N
MW312.35 g/mol
LogP2.42
Rot. Bonds3

About N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide

N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 95239326) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID95239326
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC NameN-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(N2CCC[C@H](NC(=O)c3ccc[nH]3)C2)c(F)c1
InChIInChI=1S/C17H17FN4O/c18-14-9-12(10-19)5-6-16(14)22-8-2-3-13(11-22)21-17(23)15-4-1-7-20-15/h1,4-7,9,13,20H,2-3,8,11H2,(H,21,23)/t13-/m0/s1
InChIKeyQCIUENLQXVQHPP-ZDUSSCGKSA-N
XLogP2.42
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 124554345
1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618855
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-4-ethoxybutanamide
CID 95239331
5-N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86904355
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906
4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
CID 133296339
1-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488680
N-[2-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166407585
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide (CID 95239326) is N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide is N#Cc1ccc(N2CCC[C@H](NC(=O)c3ccc[nH]3)C2)c(F)c1.
What is the InChIKey of N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is QCIUENLQXVQHPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-14-9-12(10-19)5-6-16(14)22-8-2-3-13(11-22)21-17(23)15-4-1-7-20-15/h1,4-7,9,13,20H,2-3,8,11H2,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide?
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 95239326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).