2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C26H25FN6O3S — CID 11962960

IUPAC2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C26H25FN6O3S/c27-19-5-3-17(4-6-19)23-22(24(32-31-23)18-7-10-33(11-8-18)21(35)14-34)26-30-20(15-37-26)25(36)29-13-16-2-1-9-28-12-16/h1-6,9,12,15,18,34H,7-8,10-11,13-14H2,(H,29,36)(H,31,32)
InChIKeyQOOFIMXCCOVKGR-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.36
Rot. Bonds7

About 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 11962960) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID11962960
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C26H25FN6O3S/c27-19-5-3-17(4-6-19)23-22(24(32-31-23)18-7-10-33(11-8-18)21(35)14-34)26-30-20(15-37-26)25(36)29-13-16-2-1-9-28-12-16/h1-6,9,12,15,18,34H,7-8,10-11,13-14H2,(H,29,36)(H,31,32)
InChIKeyQOOFIMXCCOVKGR-UHFFFAOYSA-N
XLogP3.36
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
CID 58752183
[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
CID 58752277
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973142
2-[4-[(3-fluorophenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46164923
2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24512523
2-[4-(2-methylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865899
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidine-1-carboxamide
CID 68780763
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
CID 22037518
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056119
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,5-a]pyrazine-3-carboxamide
CID 134791778
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 134793631
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 11962960) is 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QOOFIMXCCOVKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-19-5-3-17(4-6-19)23-22(24(32-31-23)18-7-10-33(11-8-18)21(35)14-34)26-30-20(15-37-26)25(36)29-13-16-2-1-9-28-12-16/h1-6,9,12,15,18,34H,7-8,10-11,13-14H2,(H,29,36)(H,31,32).
What are the key properties of 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11962960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).