N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide

C22H21F2N5O4 — CID 171621355

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide (PubChem CID 171621355) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide
• PubChem CID: 171621355
• Molecular Formula: C22H21F2N5O4
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide
• SMILES: CC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
• InChI: InChI=1S/C22H21F2N5O4/c1-13(30)5-6-18(31)28-17-4-2-3-15-16(7-8-26-20(15)17)21(33)27-11-19(32)29-12-22(23,24)9-14(29)10-25/h2-4,7-8,14H,5-6,9,11-12H2,1H3,(H,27,33)(H,28,31)/t14-/m0/s1
• InChIKey: IFEIAROKYYCAPI-AWEZNQCLSA-N
• XLogP: 2.03
• TPSA: 132.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide (CID 171621355) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide is CC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide?

The InChIKey is IFEIAROKYYCAPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-13(30)5-6-18(31)28-17-4-2-3-15-16(7-8-26-20(15)17)21(33)27-11-19(32)29-12-22(23,24)9-14(29)10-25/h2-4,7-8,14H,5-6,9,11-12H2,1H3,(H,27,33)(H,28,31)/t14-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(4-oxopentanoylamino)quinoline-4-carboxamide is sourced from PubChem (CID 171621355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).