(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol

C18H17F2N3O2 — CID 129350891

IUPAC(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(Cc2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C18H17F2N3O2/c19-14-3-1-11(7-15(14)20)17-8-12(24)9-23(17)10-13-2-4-18(25-13)16-5-6-21-22-16/h1-7,12,17,24H,8-10H2,(H,21,22)/t12-,17+/m1/s1
InChIKeyNQXBEMQXWVXNSH-PXAZEXFGSA-N
MW345.35 g/mol
LogP3.26
Rot. Bonds4

About (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol

(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 129350891) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
PubChem CID129350891
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(Cc2ccc(-c3ccn[nH]3)o2)C1
InChIInChI=1S/C18H17F2N3O2/c19-14-3-1-11(7-15(14)20)17-8-12(24)9-23(17)10-13-2-4-18(25-13)16-5-6-21-22-16/h1-7,12,17,24H,8-10H2,(H,21,22)/t12-,17+/m1/s1
InChIKeyNQXBEMQXWVXNSH-PXAZEXFGSA-N
XLogP3.26
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol (CID 129350891) is (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2ccc(F)c(F)c2)N(Cc2ccc(-c3ccn[nH]3)o2)C1.
What is the InChIKey of (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is NQXBEMQXWVXNSH-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c19-14-3-1-11(7-15(14)20)17-8-12(24)9-23(17)10-13-2-4-18(25-13)16-5-6-21-22-16/h1-7,12,17,24H,8-10H2,(H,21,22)/t12-,17+/m1/s1.
What are the key properties of (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol?
(3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 345.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3,4-difluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).