3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C20H17F3N4O — CID 91904892

IUPAC3,4-difluoro-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)c(F)c1
InChIInChI=1S/C20H17F3N4O/c21-14-4-1-12(2-5-14)18-10-19(26-25-18)27-8-7-15(11-27)24-20(28)13-3-6-16(22)17(23)9-13/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26)
InChIKeyWVUACHYTVYJWNH-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.50
Rot. Bonds4

About 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91904892) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91904892
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name3,4-difluoro-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)c(F)c1
InChIInChI=1S/C20H17F3N4O/c21-14-4-1-12(2-5-14)18-10-19(26-25-18)27-8-7-15(11-27)24-20(28)13-3-6-16(22)17(23)9-13/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26)
InChIKeyWVUACHYTVYJWNH-UHFFFAOYSA-N
XLogP3.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91904892) is 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-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)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is WVUACHYTVYJWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c21-14-4-1-12(2-5-14)18-10-19(26-25-18)27-8-7-15(11-27)24-20(28)13-3-6-16(22)17(23)9-13/h1-6,9-10,15H,7-8,11H2,(H,24,28)(H,25,26).
What are the key properties of 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 386.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91904892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).