N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide

C27H24F2N2O3 — CID 176598930

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#CC2CCOCC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1
InChIInChI=1S/C27H24F2N2O3/c1-17-14-19(3-2-18-10-12-34-13-11-18)15-24(30-17)27(33)31-26(20-4-6-21(28)7-5-20)23-16-22(29)8-9-25(23)32/h4-9,14-16,18,26,32H,10-13H2,1H3,(H,31,33)
InChIKeyLCAATZHYTPIXTL-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.67
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide (PubChem CID 176598930) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
PubChem CID176598930
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#CC2CCOCC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1
InChIInChI=1S/C27H24F2N2O3/c1-17-14-19(3-2-18-10-12-34-13-11-18)15-24(30-17)27(33)31-26(20-4-6-21(28)7-5-20)23-16-22(29)8-9-25(23)32/h4-9,14-16,18,26,32H,10-13H2,1H3,(H,31,33)
InChIKeyLCAATZHYTPIXTL-UHFFFAOYSA-N
XLogP4.67
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.67
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'}

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Related Compounds

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
CID 176599410
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)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
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-(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)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 176599378

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide (CID 176598930) is N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide is Cc1cc(C#CC2CCOCC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide?
The InChIKey is LCAATZHYTPIXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-17-14-19(3-2-18-10-12-34-13-11-18)15-24(30-17)27(33)31-26(20-4-6-21(28)7-5-20)23-16-22(29)8-9-25(23)32/h4-9,14-16,18,26,32H,10-13H2,1H3,(H,31,33).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 4.67, 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-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).