(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid

C20H16F2N4O4 — CID 154961053

IUPAC(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C(=O)O)cc12
InChIInChI=1S/C20H16F2N4O4/c21-20(22)8-13(9-23)26(11-20)17(27)10-25-19(30)14-5-6-24-16-3-1-12(7-15(14)16)2-4-18(28)29/h1-7,13H,8,10-11H2,(H,25,30)(H,28,29)/b4-2+
InChIKeyNCNQSVZFLXCYJF-DUXPYHPUSA-N
MW414.37 g/mol
LogP1.82
Rot. Bonds5

About (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid

(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid (PubChem CID 154961053) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
PubChem CID154961053
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C(=O)O)cc12
InChIInChI=1S/C20H16F2N4O4/c21-20(22)8-13(9-23)26(11-20)17(27)10-25-19(30)14-5-6-24-16-3-1-12(7-15(14)16)2-4-18(28)29/h1-7,13H,8,10-11H2,(H,25,30)(H,28,29)/b4-2+
InChIKeyNCNQSVZFLXCYJF-DUXPYHPUSA-N
XLogP1.82
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
CID 154976239
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide
CID 154961107
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-(6-methyl-3-pyridinyl)prop-1-enyl]quinoline-4-carboxamide
CID 152627995
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-1-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide
CID 154979557
tert-butyl 5-[(E)-2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]ethenyl]-2,3-dihydroindole-1-carboxylate
CID 149088927
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]quinoline-4-carboxamide
CID 154979509
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-1-(6-oxo-1H-pyridin-3-yl)prop-1-en-2-yl]quinoline-4-carboxamide
CID 154979554
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid (CID 154961053) is (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C(=O)O)cc12.
What is the InChIKey of (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid?
The InChIKey is NCNQSVZFLXCYJF-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c21-20(22)8-13(9-23)26(11-20)17(27)10-25-19(30)14-5-6-24-16-3-1-12(7-15(14)16)2-4-18(28)29/h1-7,13H,8,10-11H2,(H,25,30)(H,28,29)/b4-2+.
What are the key properties of (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid?
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid has a molecular weight of 414.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 154961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).