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

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

4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide (PubChem CID 139327232) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name	4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
PubChem CID	139327232
Molecular Formula	C27H23F2N5O2
Molecular Weight	487.51 g/mol
Exact Mass	487.18
IUPAC Name	4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
SMILES	Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3ccc(F)nc3)c2)n1
InChI	InChI=1S/C27H23F2N5O2/c1-16-8-22(34-7-6-27(15-30,26(34)36)20-3-4-20)12-23(33-16)25(35)32-13-17-9-19(11-21(28)10-17)18-2-5-24(29)31-14-18/h2,5,8-12,14,20H,3-4,6-7,13H2,1H3,(H,32,35)/t27-/m1/s1
InChIKey	IHFRUUTWCRECIJ-HHHXNRCGSA-N
XLogP	4.32
TPSA	98.98 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-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-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide (CID 139327232) is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-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-(6-fluoro-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-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide is Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3ccc(F)nc3)c2)n1.

What is the InChIKey of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?

The InChIKey is IHFRUUTWCRECIJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c1-16-8-22(34-7-6-27(15-30,26(34)36)20-3-4-20)12-23(33-16)25(35)32-13-17-9-19(11-21(28)10-17)18-2-5-24(29)31-14-18/h2,5,8-12,14,20H,3-4,6-7,13H2,1H3,(H,32,35)/t27-/m1/s1.

What are the key properties of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?

4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 4.32, 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-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 139327232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).