N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide

C23H24F2N4O3 — CID 154979539

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide (PubChem CID 154979539) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide
• PubChem CID: 154979539
• Molecular Formula: C23H24F2N4O3
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.18
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide
• SMILES: COc1ccc(C(C)Cc2cnccc2C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1
• InChI: InChI=1S/C23H24F2N4O3/c1-15(16-3-5-19(32-2)6-4-16)9-17-12-27-8-7-20(17)22(31)28-13-21(30)29-14-23(24,25)10-18(29)11-26/h3-8,12,15,18H,9-10,13-14H2,1-2H3,(H,28,31)/t15?,18-/m0/s1
• InChIKey: DJSUDEKJZQWLRV-PKHIMPSTSA-N
• XLogP: 2.93
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide (CID 154979539) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide is COc1ccc(C(C)Cc2cnccc2C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cc1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide?

The InChIKey is DJSUDEKJZQWLRV-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-15(16-3-5-19(32-2)6-4-16)9-17-12-27-8-7-20(17)22(31)28-13-21(30)29-14-23(24,25)10-18(29)11-26/h3-8,12,15,18H,9-10,13-14H2,1-2H3,(H,28,31)/t15?,18-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[2-(4-methoxyphenyl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 154979539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).