N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

C22H21FN4O2 — CID 167466561

IUPACN-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCN(C[C@@H](O)Cc1cccc(F)c1)C(=O)c1cncc(C#Cc2cnn(C)c2)c1
InChIInChI=1S/C22H21FN4O2/c1-26(15-21(28)10-16-4-3-5-20(23)9-16)22(29)19-8-17(11-24-13-19)6-7-18-12-25-27(2)14-18/h3-5,8-9,11-14,21,28H,10,15H2,1-2H3/t21-/m0/s1
InChIKeyJDPLQAVXMNYVFA-NRFANRHFSA-N
MW392.43 g/mol
LogP2.03
Rot. Bonds5

About N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide

N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 167466561) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
PubChem CID167466561
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
SMILESCN(C[C@@H](O)Cc1cccc(F)c1)C(=O)c1cncc(C#Cc2cnn(C)c2)c1
InChIInChI=1S/C22H21FN4O2/c1-26(15-21(28)10-16-4-3-5-20(23)9-16)22(29)19-8-17(11-24-13-19)6-7-18-12-25-27(2)14-18/h3-5,8-9,11-14,21,28H,10,15H2,1-2H3/t21-/m0/s1
InChIKeyJDPLQAVXMNYVFA-NRFANRHFSA-N
XLogP2.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide (CID 167466561) is N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is CN(C[C@@H](O)Cc1cccc(F)c1)C(=O)c1cncc(C#Cc2cnn(C)c2)c1.
What is the InChIKey of N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is JDPLQAVXMNYVFA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-26(15-21(28)10-16-4-3-5-20(23)9-16)22(29)19-8-17(11-24-13-19)6-7-18-12-25-27(2)14-18/h3-5,8-9,11-14,21,28H,10,15H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide?
N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-fluorophenyl)-2-hydroxypropyl]-N-methyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 167466561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).