4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide

C28H23F4N5O2 — CID 139327353

IUPAC4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cccnc3C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F4N5O2/c1-16-9-21(37-8-6-27(15-33,26(37)39)19-4-5-19)13-23(36-16)25(38)35-14-17-10-18(12-20(29)11-17)22-3-2-7-34-24(22)28(30,31)32/h2-3,7,9-13,19H,4-6,8,14H2,1H3,(H,35,38)/t27-/m1/s1
InChIKeyHWKANINNQIKOFL-HHHXNRCGSA-N
MW537.52 g/mol
LogP5.20
Rot. Bonds6

About 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide

4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide (PubChem CID 139327353) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide
PubChem CID139327353
Molecular FormulaC28H23F4N5O2
Molecular Weight537.52 g/mol
Exact Mass537.18
IUPAC Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cccnc3C(F)(F)F)c2)n1
InChIInChI=1S/C28H23F4N5O2/c1-16-9-21(37-8-6-27(15-33,26(37)39)19-4-5-19)13-23(36-16)25(38)35-14-17-10-18(12-20(29)11-17)22-3-2-7-34-24(22)28(30,31)32/h2-3,7,9-13,19H,4-6,8,14H2,1H3,(H,35,38)/t27-/m1/s1
InChIKeyHWKANINNQIKOFL-HHHXNRCGSA-N
XLogP5.20
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide (CID 139327353) is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide is Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cccnc3C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is HWKANINNQIKOFL-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-16-9-21(37-8-6-27(15-33,26(37)39)19-4-5-19)13-23(36-16)25(38)35-14-17-10-18(12-20(29)11-17)22-3-2-7-34-24(22)28(30,31)32/h2-3,7,9-13,19H,4-6,8,14H2,1H3,(H,35,38)/t27-/m1/s1.
What are the key properties of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide?
4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 139327353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).