N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide

C24H25FN4O3 — CID 139400421

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1
InChIInChI=1S/C24H25FN4O3/c25-21-11-17(8-9-20(21)18-12-26-27-13-18)24(32)29-22(14-30)15-4-3-5-16(10-15)23(31)28-19-6-1-2-7-19/h3-5,8-13,19,22,30H,1-2,6-7,14H2,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1
InChIKeyIHAPVDBUMZAFLI-JOCHJYFZSA-N
MW436.49 g/mol
LogP3.35
Rot. Bonds7

About N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400421) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide
PubChem CID139400421
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1
InChIInChI=1S/C24H25FN4O3/c25-21-11-17(8-9-20(21)18-12-26-27-13-18)24(32)29-22(14-30)15-4-3-5-16(10-15)23(31)28-19-6-1-2-7-19/h3-5,8-13,19,22,30H,1-2,6-7,14H2,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1
InChIKeyIHAPVDBUMZAFLI-JOCHJYFZSA-N
XLogP3.35
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 146192950
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90376025
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90385133
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1S)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636096
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide
CID 139400402
N-cyclopentyl-3-[(1R)-1-[[4-(1H-pyrazol-4-yl)benzoyl]amino]ethyl]benzamide
CID 139400401
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636097
N-cyclopentyl-3-[(1S)-2-hydroxy-1-[[4-(1H-pyrazol-4-yl)benzoyl]amino]ethyl]benzamide
CID 134475016
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)benzamide
CID 139400388
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 139400403
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-pyrazol-4-yl)benzamide
CID 74240884
N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(1H-pyrazol-4-yl)benzamide
CID 97854186

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide (CID 139400421) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide is O=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)c(F)c2)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is IHAPVDBUMZAFLI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25FN4O3/c25-21-11-17(8-9-20(21)18-12-26-27-13-18)24(32)29-22(14-30)15-4-3-5-16(10-15)23(31)28-19-6-1-2-7-19/h3-5,8-13,19,22,30H,1-2,6-7,14H2,(H,26,27)(H,28,31)(H,29,32)/t22-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-fluoro-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).