2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide

C14H8ClFN2O — CID 113347095

IUPAC2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(F)cnc2Cl)c1
InChIInChI=1S/C14H8ClFN2O/c1-2-9-4-3-5-11(6-9)18-14(19)12-7-10(16)8-17-13(12)15/h1,3-8H,(H,18,19)
InChIKeyKUPSRWRHKORNMK-UHFFFAOYSA-N
MW274.68 g/mol
LogP3.11
Rot. Bonds2

About 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide

2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide (PubChem CID 113347095) has the molecular formula C14H8ClFN2O and a molecular weight of 274.68 g/mol. Its IUPAC name is 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide
PubChem CID113347095
Molecular FormulaC14H8ClFN2O
Molecular Weight274.68 g/mol
Exact Mass274.03
IUPAC Name2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(F)cnc2Cl)c1
InChIInChI=1S/C14H8ClFN2O/c1-2-9-4-3-5-11(6-9)18-14(19)12-7-10(16)8-17-13(12)15/h1,3-8H,(H,18,19)
InChIKeyKUPSRWRHKORNMK-UHFFFAOYSA-N
XLogP3.11
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-N-[3-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 114034177
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
2-chloro-N-(4-cyanophenyl)-5-fluoropyridine-3-carboxamide
CID 103893052
2-chloro-N-(3-chloro-4-hydroxyphenyl)-5-fluoropyridine-3-carboxamide
CID 114034323
N-(3-bromo-4-chlorophenyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 114034261
N-(4-bromophenyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 87757285
N-(3-ethynylphenyl)-5-fluoro-2-methoxybenzamide
CID 33229993
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
N-(4-tert-butylphenyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 87757101
2-chloro-5-fluoro-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87757105

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide (CID 113347095) is 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide is C#Cc1cccc(NC(=O)c2cc(F)cnc2Cl)c1.
What is the InChIKey of 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide?
The InChIKey is KUPSRWRHKORNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O/c1-2-9-4-3-5-11(6-9)18-14(19)12-7-10(16)8-17-13(12)15/h1,3-8H,(H,18,19).
What are the key properties of 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide?
2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide has a molecular weight of 274.68 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethynylphenyl)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 113347095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).