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

C24H25FN4O3 — CID 139400402

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)cc2F)c1
InChIInChI=1S/C24H25FN4O3/c25-21-11-15(18-12-26-27-13-18)8-9-20(21)24(32)29-22(14-30)16-4-3-5-17(10-16)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
InChIKeyBSRRJYYPRGZMMJ-JOCHJYFZSA-N
MW436.49 g/mol
LogP3.35
Rot. Bonds7

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

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 139400402) 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]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide
PubChem CID139400402
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide
SMILESO=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)cc2F)c1
InChIInChI=1S/C24H25FN4O3/c25-21-11-15(18-12-26-27-13-18)8-9-20(21)24(32)29-22(14-30)16-4-3-5-17(10-16)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
InChIKeyBSRRJYYPRGZMMJ-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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide (CID 139400402) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide is O=C(NC1CCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3cn[nH]c3)cc2F)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is BSRRJYYPRGZMMJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25FN4O3/c25-21-11-15(18-12-26-27-13-18)8-9-20(21)24(32)29-22(14-30)16-4-3-5-17(10-16)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]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-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]-2-fluoro-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 139400402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).