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

C17H15F2N5O2 — CID 156620319

IUPAC8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(N)cccc12
InChIInChI=1S/C17H15F2N5O2/c18-17(19)6-10(7-20)24(9-17)14(25)8-23-16(26)12-4-5-22-15-11(12)2-1-3-13(15)21/h1-5,10H,6,8-9,21H2,(H,23,26)/t10-/m0/s1
InChIKeyAGPXAOZLAPKAOU-JTQLQIEISA-N
MW359.34 g/mol
LogP1.31
Rot. Bonds3

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

8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 156620319) has the molecular formula C17H15F2N5O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID156620319
Molecular FormulaC17H15F2N5O2
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(N)cccc12
InChIInChI=1S/C17H15F2N5O2/c18-17(19)6-10(7-20)24(9-17)14(25)8-23-16(26)12-4-5-22-15-11(12)2-1-3-13(15)21/h1-5,10H,6,8-9,21H2,(H,23,26)/t10-/m0/s1
InChIKeyAGPXAOZLAPKAOU-JTQLQIEISA-N
XLogP1.31
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 156620319) is 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(N)cccc12.
What is the InChIKey of 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is AGPXAOZLAPKAOU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N5O2/c18-17(19)6-10(7-20)24(9-17)14(25)8-23-16(26)12-4-5-22-15-11(12)2-1-3-13(15)21/h1-5,10H,6,8-9,21H2,(H,23,26)/t10-/m0/s1.
What are the key properties of 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 359.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 156620319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).