4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide

C27H27FN6O2 — CID 139327338

IUPAC4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)n1cc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)ccn3)c2)cn1
InChIInChI=1S/C27H27FN6O2/c1-17(2)34-15-20(14-32-34)19-9-18(10-22(28)11-19)13-31-25(35)24-12-23(5-7-30-24)33-8-6-27(16-29,26(33)36)21-3-4-21/h5,7,9-12,14-15,17,21H,3-4,6,8,13H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyYINXEIQNJIKBLS-HHHXNRCGSA-N
MW486.55 g/mol
LogP4.25
Rot. Bonds7

About 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide

4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide (PubChem CID 139327338) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
PubChem CID139327338
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)n1cc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)ccn3)c2)cn1
InChIInChI=1S/C27H27FN6O2/c1-17(2)34-15-20(14-32-34)19-9-18(10-22(28)11-19)13-31-25(35)24-12-23(5-7-30-24)33-8-6-27(16-29,26(33)36)21-3-4-21/h5,7,9-12,14-15,17,21H,3-4,6,8,13H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyYINXEIQNJIKBLS-HHHXNRCGSA-N
XLogP4.25
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide (CID 139327338) is 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide is CC(C)n1cc(-c2cc(F)cc(CNC(=O)c3cc(N4CC[C@@](C#N)(C5CC5)C4=O)ccn3)c2)cn1.
What is the InChIKey of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is YINXEIQNJIKBLS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17(2)34-15-20(14-32-34)19-9-18(10-22(28)11-19)13-31-25(35)24-12-23(5-7-30-24)33-8-6-27(16-29,26(33)36)21-3-4-21/h5,7,9-12,14-15,17,21H,3-4,6,8,13H2,1-2H3,(H,31,35)/t27-/m1/s1.
What are the key properties of 4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide?
4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139327338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).