5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide

C18H16BrFN4O2 — CID 91914594

IUPAC5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C18H16BrFN4O2/c19-16-6-5-15(26-16)18(25)21-13-7-8-24(10-13)17-9-14(22-23-17)11-1-3-12(20)4-2-11/h1-6,9,13H,7-8,10H2,(H,21,25)(H,22,23)
InChIKeyGXHLDCVHBSCSAQ-UHFFFAOYSA-N
MW419.25 g/mol
LogP3.58
Rot. Bonds4

About 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide

5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide (PubChem CID 91914594) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide
PubChem CID91914594
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C18H16BrFN4O2/c19-16-6-5-15(26-16)18(25)21-13-7-8-24(10-13)17-9-14(22-23-17)11-1-3-12(20)4-2-11/h1-6,9,13H,7-8,10H2,(H,21,25)(H,22,23)
InChIKeyGXHLDCVHBSCSAQ-UHFFFAOYSA-N
XLogP3.58
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide (CID 91914594) is 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide is O=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide?
The InChIKey is GXHLDCVHBSCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c19-16-6-5-15(26-16)18(25)21-13-7-8-24(10-13)17-9-14(22-23-17)11-1-3-12(20)4-2-11/h1-6,9,13H,7-8,10H2,(H,21,25)(H,22,23).
What are the key properties of 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide?
5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide has a molecular weight of 419.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 91914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).