5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide

C25H17FN6O2S — CID 176598950

IUPAC5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
SMILESNc1ccc(C#Cc2cnc(C(=O)NC(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)s2)cn1
InChIInChI=1S/C25H17FN6O2S/c26-15-7-9-20(33)17(11-15)22(23-30-18-3-1-2-4-19(18)31-23)32-24(34)25-29-13-16(35-25)8-5-14-6-10-21(27)28-12-14/h1-4,6-7,9-13,22,33H,(H2,27,28)(H,30,31)(H,32,34)
InChIKeyJXKPVBJJFGVUDR-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.76
Rot. Bonds4

About 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide

5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 176598950) has the molecular formula C25H17FN6O2S and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
PubChem CID176598950
Molecular FormulaC25H17FN6O2S
Molecular Weight484.52 g/mol
Exact Mass484.11
IUPAC Name5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
SMILESNc1ccc(C#Cc2cnc(C(=O)NC(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)s2)cn1
InChIInChI=1S/C25H17FN6O2S/c26-15-7-9-20(33)17(11-15)22(23-30-18-3-1-2-4-19(18)31-23)32-24(34)25-29-13-16(35-25)8-5-14-6-10-21(27)28-12-14/h1-4,6-7,9-13,22,33H,(H2,27,28)(H,30,31)(H,32,34)
InChIKeyJXKPVBJJFGVUDR-UHFFFAOYSA-N
XLogP3.76
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-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-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 176599650
4-[2-(6-amino-3-pyridinyl)ethynyl]-N-[(5-chloro-2-pyridinyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176599401
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 164883965
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 176598881
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 176599378
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-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide
CID 176599343
N-[1H-benzimidazol-2-yl(phenyl)methyl]-2-fluorobenzamide
CID 43889813
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide
CID 176599136
4-(3-cyclopropyloxyprop-1-ynyl)-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599507
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide (CID 176598950) is 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide is Nc1ccc(C#Cc2cnc(C(=O)NC(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)s2)cn1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is JXKPVBJJFGVUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O2S/c26-15-7-9-20(33)17(11-15)22(23-30-18-3-1-2-4-19(18)31-23)32-24(34)25-29-13-16(35-25)8-5-14-6-10-21(27)28-12-14/h1-4,6-7,9-13,22,33H,(H2,27,28)(H,30,31)(H,32,34).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide?
5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)ethynyl]-N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 176598950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).