N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide

C27H25FN2O3 — CID 176599410

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
SMILESCc1ccc(C(NC(=O)c2cc(C#C[C@@H]3CCOC3)cc(C)n2)c2cc(F)ccc2O)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-3-7-21(8-4-17)26(23-15-22(28)9-10-25(23)31)30-27(32)24-14-20(13-18(2)29-24)6-5-19-11-12-33-16-19/h3-4,7-10,13-15,19,26,31H,11-12,16H2,1-2H3,(H,30,32)/t19-,26?/m1/s1
InChIKeyWONKCQIELSVTDV-ICCFGIFFSA-N
MW444.51 g/mol
LogP4.45
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide (PubChem CID 176599410) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
PubChem CID176599410
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
SMILESCc1ccc(C(NC(=O)c2cc(C#C[C@@H]3CCOC3)cc(C)n2)c2cc(F)ccc2O)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-3-7-21(8-4-17)26(23-15-22(28)9-10-25(23)31)30-27(32)24-14-20(13-18(2)29-24)6-5-19-11-12-33-16-19/h3-4,7-10,13-15,19,26,31H,11-12,16H2,1-2H3,(H,30,32)/t19-,26?/m1/s1
InChIKeyWONKCQIELSVTDV-ICCFGIFFSA-N
XLogP4.45
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598930
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide
CID 176599521
N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide
CID 176598954
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-4-[2-[1-(hydroxymethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176599474
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]pyridine-2-carboxamide
CID 176599723
4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176599728
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[4-[methyl-(1-methylazetidin-3-yl)amino]but-1-ynyl]pyridine-2-carboxamide
CID 176599042
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
CID 176599694
N-[(S)-(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176598912
4-(3-cyclopropyloxyprop-1-ynyl)-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599507
N-[(R)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599439

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide (CID 176599410) is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide is Cc1ccc(C(NC(=O)c2cc(C#C[C@@H]3CCOC3)cc(C)n2)c2cc(F)ccc2O)cc1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide?
The InChIKey is WONKCQIELSVTDV-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-17-3-7-21(8-4-17)26(23-15-22(28)9-10-25(23)31)30-27(32)24-14-20(13-18(2)29-24)6-5-19-11-12-33-16-19/h3-4,7-10,13-15,19,26,31H,11-12,16H2,1-2H3,(H,30,32)/t19-,26?/m1/s1.
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176599410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).