N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide

C26H21F2N5O3 — CID 151642590

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cccc4c3CCC(=O)N4)cc12
InChIInChI=1S/C26H21F2N5O3/c27-26(28)11-16(12-29)33(14-26)24(35)13-31-25(36)19-8-9-30-21-6-4-15(10-20(19)21)17-2-1-3-22-18(17)5-7-23(34)32-22/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,31,36)(H,32,34)/t16-/m0/s1
InChIKeyQSVNEASIZNHXAL-INIZCTEOSA-N
MW489.48 g/mol
LogP3.28
Rot. Bonds4

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide (PubChem CID 151642590) has the molecular formula C26H21F2N5O3 and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide
PubChem CID151642590
Molecular FormulaC26H21F2N5O3
Molecular Weight489.48 g/mol
Exact Mass489.16
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cccc4c3CCC(=O)N4)cc12
InChIInChI=1S/C26H21F2N5O3/c27-26(28)11-16(12-29)33(14-26)24(35)13-31-25(36)19-8-9-30-21-6-4-15(10-20(19)21)17-2-1-3-22-18(17)5-7-23(34)32-22/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,31,36)(H,32,34)/t16-/m0/s1
InChIKeyQSVNEASIZNHXAL-INIZCTEOSA-N
XLogP3.28
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide (CID 151642590) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3cccc4c3CCC(=O)N4)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide?
The InChIKey is QSVNEASIZNHXAL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21F2N5O3/c27-26(28)11-16(12-29)33(14-26)24(35)13-31-25(36)19-8-9-30-21-6-4-15(10-20(19)21)17-2-1-3-22-18(17)5-7-23(34)32-22/h1-4,6,8-10,16H,5,7,11,13-14H2,(H,31,36)(H,32,34)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 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-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxamide is sourced from PubChem (CID 151642590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).