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

C24H17FN4O2S — CID 176599335

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
SMILESCc1csc(C(NC(=O)c2cc(C#Cc3cccnc3)ccn2)c2cc(F)ccc2O)n1
InChIInChI=1S/C24H17FN4O2S/c1-15-14-32-24(28-15)22(19-12-18(25)6-7-21(19)30)29-23(31)20-11-16(8-10-27-20)4-5-17-3-2-9-26-13-17/h2-3,6-14,22,30H,1H3,(H,29,31)
InChIKeyRWSJOBSEKHETTD-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.01
Rot. Bonds4

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

N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide (PubChem CID 176599335) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)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]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
PubChem CID176599335
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
SMILESCc1csc(C(NC(=O)c2cc(C#Cc3cccnc3)ccn2)c2cc(F)ccc2O)n1
InChIInChI=1S/C24H17FN4O2S/c1-15-14-32-24(28-15)22(19-12-18(25)6-7-21(19)30)29-23(31)20-11-16(8-10-27-20)4-5-17-3-2-9-26-13-17/h2-3,6-14,22,30H,1H3,(H,29,31)
InChIKeyRWSJOBSEKHETTD-UHFFFAOYSA-N
XLogP4.01
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.01
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-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 54582155
[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 200
CID 162757436
[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
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455639
N-[4-[(3S,5R)-3-amino-5-ethylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455640
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455700
N-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455714
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2-fluoro-5-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 59455719

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)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]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide (CID 176599335) is N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)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]-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]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide is Cc1csc(C(NC(=O)c2cc(C#Cc3cccnc3)ccn2)c2cc(F)ccc2O)n1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
The InChIKey is RWSJOBSEKHETTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c1-15-14-32-24(28-15)22(19-12-18(25)6-7-21(19)30)29-23(31)20-11-16(8-10-27-20)4-5-17-3-2-9-26-13-17/h2-3,6-14,22,30H,1H3,(H,29,31).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.01, 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]-4-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide is sourced from PubChem (CID 176599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).