6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

C23H20F2N4O2 — CID 170234384

IUPAC6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCN(/C=C(\O)Cc1ccccc1)C(=O)c1cnc(C(F)F)c(C#Cc2cnn(C)c2)c1
InChIInChI=1S/C23H20F2N4O2/c1-28(15-20(30)10-16-6-4-3-5-7-16)23(31)19-11-18(21(22(24)25)26-13-19)9-8-17-12-27-29(2)14-17/h3-7,11-15,22,30H,10H2,1-2H3/b20-15-
InChIKeyAJVJSWUDAHVYDK-HKWRFOASSA-N
MW422.44 g/mol
LogP3.87
Rot. Bonds5

About 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 170234384) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
PubChem CID170234384
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCN(/C=C(\O)Cc1ccccc1)C(=O)c1cnc(C(F)F)c(C#Cc2cnn(C)c2)c1
InChIInChI=1S/C23H20F2N4O2/c1-28(15-20(30)10-16-6-4-3-5-7-16)23(31)19-11-18(21(22(24)25)26-13-19)9-8-17-12-27-29(2)14-17/h3-7,11-15,22,30H,10H2,1-2H3/b20-15-
InChIKeyAJVJSWUDAHVYDK-HKWRFOASSA-N
XLogP3.87
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxy-3-phenylpropyl]-N,6-dimethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
CID 167466536
N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
CID 167466561
7-ethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnoline
CID 145057372
4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
CID 59416972
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine
CID 146268197
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 47352395
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide
CID 90421272
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785
1-benzyl-N-methoxy-N-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24688178
3-(difluoromethyl)-N-methoxy-1-methyl-N-(1-phenylpropan-2-yl)pyrazole-4-carboxamide
CID 86580821

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (CID 170234384) is 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is CN(/C=C(\O)Cc1ccccc1)C(=O)c1cnc(C(F)F)c(C#Cc2cnn(C)c2)c1.
What is the InChIKey of 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is AJVJSWUDAHVYDK-HKWRFOASSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-28(15-20(30)10-16-6-4-3-5-7-16)23(31)19-11-18(21(22(24)25)26-13-19)9-8-17-12-27-29(2)14-17/h3-7,11-15,22,30H,10H2,1-2H3/b20-15-.
What are the key properties of 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[(Z)-2-hydroxy-3-phenylprop-1-enyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 170234384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).