N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide

C29H24F2N4O3 — CID 154979432

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide (PubChem CID 154979432) has the molecular formula C29H24F2N4O3 and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide
• PubChem CID: 154979432
• Molecular Formula: C29H24F2N4O3
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide
• SMILES: C/C(=C\c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)c1ccc2c(C)coc2c1
• InChI: InChI=1S/C29H24F2N4O3/c1-17(20-4-5-22-18(2)15-38-26(22)11-20)9-19-3-6-25-24(10-19)23(7-8-33-25)28(37)34-14-27(36)35-16-29(30,31)12-21(35)13-32/h3-11,15,21H,12,14,16H2,1-2H3,(H,34,37)/b17-9+/t21-/m0/s1
• InChIKey: UFGJTHNYLQEJKM-XHNXRLJJSA-N
• XLogP: 5.34
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide (CID 154979432) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide is C/C(=C\c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1)c1ccc2c(C)coc2c1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide?

The InChIKey is UFGJTHNYLQEJKM-XHNXRLJJSA-N. The full InChI is InChI=1S/C29H24F2N4O3/c1-17(20-4-5-22-18(2)15-38-26(22)11-20)9-19-3-6-25-24(10-19)23(7-8-33-25)28(37)34-14-27(36)35-16-29(30,31)12-21(35)13-32/h3-11,15,21H,12,14,16H2,1-2H3,(H,34,37)/b17-9+/t21-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 5.34, 5 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]-6-[(E)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide is sourced from PubChem (CID 154979432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).