2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

C18H16ClFN4OS — CID 91888157

IUPAC2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN4OS/c19-14-8-11(20)3-4-13(14)18(25)21-12-5-6-24(10-12)17-9-15(22-23-17)16-2-1-7-26-16/h1-4,7-9,12H,5-6,10H2,(H,21,25)(H,22,23)
InChIKeyOLQBSKDDXITQQS-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.94
Rot. Bonds4

About 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 91888157) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID91888157
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClFN4OS/c19-14-8-11(20)3-4-13(14)18(25)21-12-5-6-24(10-12)17-9-15(22-23-17)16-2-1-7-26-16/h1-4,7-9,12H,5-6,10H2,(H,21,25)(H,22,23)
InChIKeyOLQBSKDDXITQQS-UHFFFAOYSA-N
XLogP3.94
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 91888157) is 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is OLQBSKDDXITQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c19-14-8-11(20)3-4-13(14)18(25)21-12-5-6-24(10-12)17-9-15(22-23-17)16-2-1-7-26-16/h1-4,7-9,12H,5-6,10H2,(H,21,25)(H,22,23).
What are the key properties of 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 390.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).