3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide

C17H16ClN3O4 — CID 11610213

IUPAC3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide
SMILESC#Cc1ccc(Nc2cnccc2C(=O)NOCC(O)CO)c(Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-2-11-3-4-15(14(18)7-11)20-16-8-19-6-5-13(16)17(24)21-25-10-12(23)9-22/h1,3-8,12,20,22-23H,9-10H2,(H,21,24)
InChIKeyXCEVWTQOAXHKLO-UHFFFAOYSA-N
MW361.79 g/mol
LogP1.47
Rot. Bonds7

About 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide

3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide (PubChem CID 11610213) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide
PubChem CID11610213
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide
SMILESC#Cc1ccc(Nc2cnccc2C(=O)NOCC(O)CO)c(Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-2-11-3-4-15(14(18)7-11)20-16-8-19-6-5-13(16)17(24)21-25-10-12(23)9-22/h1,3-8,12,20,22-23H,9-10H2,(H,21,24)
InChIKeyXCEVWTQOAXHKLO-UHFFFAOYSA-N
XLogP1.47
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-4-iodoanilino)-N-phenylmethoxypyridine-4-carboxamide
CID 11677348
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
N-(2-chloro-4-cyanophenyl)-3-hydrazinylpyridine-4-carboxamide
CID 107810316
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25125166
6-chloro-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)pyridazine-4-carboxamide
CID 59424202
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22286222
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
4-chloro-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 81233183
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
CID 89277184
CID 89277184
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-oxo-2,3-dihydroisoindole-5-carboxamide
CID 45107546

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide?
The IUPAC name of 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide (CID 11610213) is 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide?
The canonical SMILES for 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide is C#Cc1ccc(Nc2cnccc2C(=O)NOCC(O)CO)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide?
The InChIKey is XCEVWTQOAXHKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-11-3-4-15(14(18)7-11)20-16-8-19-6-5-13(16)17(24)21-25-10-12(23)9-22/h1,3-8,12,20,22-23H,9-10H2,(H,21,24).
What are the key properties of 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide?
3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide has a molecular weight of 361.79 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-ethynylanilino)-N-(2,3-dihydroxypropoxy)pyridine-4-carboxamide is sourced from PubChem (CID 11610213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).