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

C24H21F5N4O3 — CID 71287722

IUPAC(3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F
InChIInChI=1S/C24H21F5N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-17(25)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-5-3-2-4-18(19)26/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1
InChIKeySIHRLCVYYZSUKN-CJNGLKHVSA-N
MW508.45 g/mol
LogP4.36
Rot. Bonds7

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

(3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71287722) has the molecular formula C24H21F5N4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID71287722
Molecular FormulaC24H21F5N4O3
Molecular Weight508.45 g/mol
Exact Mass508.15
IUPAC Name(3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F
InChIInChI=1S/C24H21F5N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-17(25)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-5-3-2-4-18(19)26/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1
InChIKeySIHRLCVYYZSUKN-CJNGLKHVSA-N
XLogP4.36
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(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-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 71287722) is (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(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-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2F)c1)C(F)(F)F.
What is the InChIKey of (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SIHRLCVYYZSUKN-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H21F5N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-17(25)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-5-3-2-4-18(19)26/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1.
What are the key properties of (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(2-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).