4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide

C29H29F2N3O2 — CID 176599728

IUPAC4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(C#CC2(C)CCN(C)CC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1
InChIInChI=1S/C29H29F2N3O2/c1-19-16-20(10-11-29(2)12-14-34(3)15-13-29)17-25(32-19)28(36)33-27(21-4-6-22(30)7-5-21)24-18-23(31)8-9-26(24)35/h4-9,16-18,27,35H,12-15H2,1-3H3,(H,33,36)
InChIKeyQBLNULGABJPNFU-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.98
Rot. Bonds4

About 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide

4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 176599728) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID176599728
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(C#CC2(C)CCN(C)CC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1
InChIInChI=1S/C29H29F2N3O2/c1-19-16-20(10-11-29(2)12-14-34(3)15-13-29)17-25(32-19)28(36)33-27(21-4-6-22(30)7-5-21)24-18-23(31)8-9-26(24)35/h4-9,16-18,27,35H,12-15H2,1-3H3,(H,33,36)
InChIKeyQBLNULGABJPNFU-UHFFFAOYSA-N
XLogP4.98
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.98
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-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
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-[(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)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598930
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)-(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-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
CID 176599410
N-[(S)-(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176598912
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
CID 176599276
N-[(R)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599439
N-[(S)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599346

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide (CID 176599728) is 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide is Cc1cc(C#CC2(C)CCN(C)CC2)cc(C(=O)NC(c2ccc(F)cc2)c2cc(F)ccc2O)n1.
What is the InChIKey of 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is QBLNULGABJPNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-19-16-20(10-11-29(2)12-14-34(3)15-13-29)17-25(32-19)28(36)33-27(21-4-6-22(30)7-5-21)24-18-23(31)8-9-26(24)35/h4-9,16-18,27,35H,12-15H2,1-3H3,(H,33,36).
What are the key properties of 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide?
4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).