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

C20H17ClF2N4O — CID 91888091

IUPAC2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClF2N4O/c21-17-9-14(23)5-6-16(17)20(28)24-15-7-8-27(11-15)19-10-18(25-26-19)12-1-3-13(22)4-2-12/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26)
InChIKeyPOWGLVVVCCLHLK-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.02
Rot. Bonds4

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

2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91888091) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91888091
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClF2N4O/c21-17-9-14(23)5-6-16(17)20(28)24-15-7-8-27(11-15)19-10-18(25-26-19)12-1-3-13(22)4-2-12/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26)
InChIKeyPOWGLVVVCCLHLK-UHFFFAOYSA-N
XLogP4.02
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91888091) is 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is O=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is POWGLVVVCCLHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c21-17-9-14(23)5-6-16(17)20(28)24-15-7-8-27(11-15)19-10-18(25-26-19)12-1-3-13(22)4-2-12/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26).
What are the key properties of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 402.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).