(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one

C25H19F3N4O2 — CID 71214671

IUPAC(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](c2cn(-c3cc(F)cc(F)c3)nc2-c2ccc(F)nc2)N1Cc1ccc(O)cc1
InChIInChI=1S/C25H19F3N4O2/c26-17-9-18(27)11-19(10-17)32-14-21(25(30-32)16-3-7-23(28)29-12-16)22-6-8-24(34)31(22)13-15-1-4-20(33)5-2-15/h1-5,7,9-12,14,22,33H,6,8,13H2/t22-/m1/s1
InChIKeyNQDJMHUWEDVYAD-JOCHJYFZSA-N
MW464.45 g/mol
LogP4.92
Rot. Bonds5

About (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one

(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 71214671) has the molecular formula C25H19F3N4O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
PubChem CID71214671
Molecular FormulaC25H19F3N4O2
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](c2cn(-c3cc(F)cc(F)c3)nc2-c2ccc(F)nc2)N1Cc1ccc(O)cc1
InChIInChI=1S/C25H19F3N4O2/c26-17-9-18(27)11-19(10-17)32-14-21(25(30-32)16-3-7-23(28)29-12-16)22-6-8-24(34)31(22)13-15-1-4-20(33)5-2-15/h1-5,7,9-12,14,22,33H,6,8,13H2/t22-/m1/s1
InChIKeyNQDJMHUWEDVYAD-JOCHJYFZSA-N
XLogP4.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one (CID 71214671) is (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one is O=C1CC[C@H](c2cn(-c3cc(F)cc(F)c3)nc2-c2ccc(F)nc2)N1Cc1ccc(O)cc1.
What is the InChIKey of (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NQDJMHUWEDVYAD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F3N4O2/c26-17-9-18(27)11-19(10-17)32-14-21(25(30-32)16-3-7-23(28)29-12-16)22-6-8-24(34)31(22)13-15-1-4-20(33)5-2-15/h1-5,7,9-12,14,22,33H,6,8,13H2/t22-/m1/s1.
What are the key properties of (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
(5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 464.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-(3,5-difluorophenyl)-3-(6-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 71214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).