(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H24F4N4O4 — CID 89476613

IUPAC(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)ccc1F
InChIInChI=1S/C25H24F4N4O4/c1-14(25(27,28)29)37-13-15-4-3-5-16(8-15)20-11-22(31-24(35)17-9-23(34)30-12-17)32-33(20)18-6-7-19(26)21(10-18)36-2/h3-8,10-11,14,17H,9,12-13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-,17+/m1/s1
InChIKeyARHVWFURECTIJR-PBHICJAKSA-N
MW520.48 g/mol
LogP4.23
Rot. Bonds8

About (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476613) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476613
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)ccc1F
InChIInChI=1S/C25H24F4N4O4/c1-14(25(27,28)29)37-13-15-4-3-5-16(8-15)20-11-22(31-24(35)17-9-23(34)30-12-17)32-33(20)18-6-7-19(26)21(10-18)36-2/h3-8,10-11,14,17H,9,12-13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-,17+/m1/s1
InChIKeyARHVWFURECTIJR-PBHICJAKSA-N
XLogP4.23
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476613) is (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is COc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)ccc1F.
What is the InChIKey of (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ARHVWFURECTIJR-PBHICJAKSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-14(25(27,28)29)37-13-15-4-3-5-16(8-15)20-11-22(31-24(35)17-9-23(34)30-12-17)32-33(20)18-6-7-19(26)21(10-18)36-2/h3-8,10-11,14,17H,9,12-13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-,17+/m1/s1.
What are the key properties of (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4-fluoro-3-methoxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).