N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide

C14H9ClFN3O — CID 96568893

IUPACN-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
SMILESN#C[C@@H](NC(=O)c1ccc(F)nc1)c1ccccc1Cl
InChIInChI=1S/C14H9ClFN3O/c15-11-4-2-1-3-10(11)12(7-17)19-14(20)9-5-6-13(16)18-8-9/h1-6,8,12H,(H,19,20)/t12-/m1/s1
InChIKeyMEOFLPARZDHNBT-GFCCVEGCSA-N
MW289.70 g/mol
LogP2.87
Rot. Bonds3

About N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide

N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide (PubChem CID 96568893) has the molecular formula C14H9ClFN3O and a molecular weight of 289.70 g/mol. Its IUPAC name is N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
PubChem CID96568893
Molecular FormulaC14H9ClFN3O
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
SMILESN#C[C@@H](NC(=O)c1ccc(F)nc1)c1ccccc1Cl
InChIInChI=1S/C14H9ClFN3O/c15-11-4-2-1-3-10(11)12(7-17)19-14(20)9-5-6-13(16)18-8-9/h1-6,8,12H,(H,19,20)/t12-/m1/s1
InChIKeyMEOFLPARZDHNBT-GFCCVEGCSA-N
XLogP2.87
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
CID 129433395
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285
N-[1-[2-(dimethylamino)phenyl]ethyl]-6-fluoropyridine-3-carboxamide
CID 126821345
N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97219891
N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
CID 99819505
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
CID 99819502
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
CID 139219939
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689
N-(3-chloro-2-pyridinyl)-6-fluoropyridine-3-carboxamide
CID 103943564
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
N-[(S)-cyano-(2-fluorophenyl)methyl]-4-(1,3-thiazol-4-yl)benzamide
CID 97051265

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide (CID 96568893) is N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide is N#C[C@@H](NC(=O)c1ccc(F)nc1)c1ccccc1Cl.
What is the InChIKey of N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide?
The InChIKey is MEOFLPARZDHNBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H9ClFN3O/c15-11-4-2-1-3-10(11)12(7-17)19-14(20)9-5-6-13(16)18-8-9/h1-6,8,12H,(H,19,20)/t12-/m1/s1.
What are the key properties of N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide?
N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide has a molecular weight of 289.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 96568893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).