N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide

C25H19FN4O2S — CID 176599249

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
SMILESCc1cc(C#Cc2cccnc2)cc(C(=O)NC(c2nc(C)cs2)c2cc(F)ccc2O)n1
InChIInChI=1S/C25H19FN4O2S/c1-15-10-18(6-5-17-4-3-9-27-13-17)11-21(28-15)24(32)30-23(25-29-16(2)14-33-25)20-12-19(26)7-8-22(20)31/h3-4,7-14,23,31H,1-2H3,(H,30,32)
InChIKeyBAFGVSPLJXMNAE-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.31
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide (PubChem CID 176599249) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
PubChem CID176599249
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
SMILESCc1cc(C#Cc2cccnc2)cc(C(=O)NC(c2nc(C)cs2)c2cc(F)ccc2O)n1
InChIInChI=1S/C25H19FN4O2S/c1-15-10-18(6-5-17-4-3-9-27-13-17)11-21(28-15)24(32)30-23(25-29-16(2)14-33-25)20-12-19(26)7-8-22(20)31/h3-4,7-14,23,31H,1-2H3,(H,30,32)
InChIKeyBAFGVSPLJXMNAE-UHFFFAOYSA-N
XLogP4.31
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-(2-Fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 24964302
[3-(4-Fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 24965367
[5-(5-Amino-3-pyridinyl)-3-(2-fluoro-6-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 46919606
[3-(5-Fluoro-2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 54580519
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methanone
CID 54584830
US20230348450, Example 153
CID 162757218
US20230348450, Example 200
CID 162757436
US20230348450, Example 170
CID 162757142
[2-(2-fluoro-6-methoxyphenyl)-1,3-thiazol-4-yl]-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 58924792
3-fluoro-N-[2-(2-hydroxyphenyl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 59200441
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455619
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455635

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide (CID 176599249) is N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide is Cc1cc(C#Cc2cccnc2)cc(C(=O)NC(c2nc(C)cs2)c2cc(F)ccc2O)n1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
The InChIKey is BAFGVSPLJXMNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-15-10-18(6-5-17-4-3-9-27-13-17)11-21(28-15)24(32)30-23(25-29-16(2)14-33-25)20-12-19(26)7-8-22(20)31/h3-4,7-14,23,31H,1-2H3,(H,30,32).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide is sourced from PubChem (CID 176599249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).