2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

C25H22ClFN4O3 — CID 135138388

IUPAC2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESCC(O)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C25H22ClFN4O3/c1-25(34,21-7-2-3-12-28-21)22(14-32)29-24(33)17-5-4-6-18(27)23(17)20-13-19(30-31-20)15-8-10-16(26)11-9-15/h2-13,22,32,34H,14H2,1H3,(H,29,33)(H,30,31)/t22-,25?/m0/s1
InChIKeyKRCZWAKBOCDYFE-XADRRFQNSA-N
MW480.93 g/mol
LogP3.93
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (PubChem CID 135138388) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
PubChem CID135138388
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
SMILESCC(O)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C25H22ClFN4O3/c1-25(34,21-7-2-3-12-28-21)22(14-32)29-24(33)17-5-4-6-18(27)23(17)20-13-19(30-31-20)15-8-10-16(26)11-9-15/h2-13,22,32,34H,14H2,1H3,(H,29,33)(H,30,31)/t22-,25?/m0/s1
InChIKeyKRCZWAKBOCDYFE-XADRRFQNSA-N
XLogP3.93
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluoro-N-[(2R)-3-hydroxy-3-methyl-1-pyridin-2-ylbutan-2-yl]benzamide
CID 134608074
methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate
CID 140879462
N-[(2R,3R)-1,2-dihydroxy-4-pyridin-2-ylpentan-3-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138486
N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138633
N-[(2S,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138104
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-ethoxy-3-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide
CID 135138011
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(4-hydroxy-1-pyridin-2-ylbutan-2-yl)benzamide
CID 135138691
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 135137981
3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138545
N-[(2S,4S)-4,5-dihydroxy-1-pyridin-2-ylpentan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138722
N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217560
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
CID 135138287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide (CID 135138388) is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is CC(O)(c1ccccn1)[C@H](CO)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
The InChIKey is KRCZWAKBOCDYFE-XADRRFQNSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-25(34,21-7-2-3-12-28-21)22(14-32)29-24(33)17-5-4-6-18(27)23(17)20-13-19(30-31-20)15-8-10-16(26)11-9-15/h2-13,22,32,34H,14H2,1H3,(H,29,33)(H,30,31)/t22-,25?/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide?
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide has a molecular weight of 480.93 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-N-[(2S)-1,3-dihydroxy-3-pyridin-2-ylbutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135138388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).