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

C25H21F2N5O3 — CID 154979554

IUPACN-[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
SMILESC/C(=C\c1ccc(=O)[nH]c1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C25H21F2N5O3/c1-15(8-16-2-5-22(33)30-12-16)17-3-4-21-20(9-17)19(6-7-29-21)24(35)31-13-23(34)32-14-25(26,27)10-18(32)11-28/h2-9,12,18H,10,13-14H2,1H3,(H,30,33)(H,31,35)/b15-8+/t18-/m0/s1
InChIKeyMAJJYYGCHRHYPZ-KWJIGKFDSA-N
MW477.47 g/mol
LogP2.97
Rot. Bonds5

About 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

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 (PubChem CID 154979554) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154979554
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC NameN-[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
SMILESC/C(=C\c1ccc(=O)[nH]c1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C25H21F2N5O3/c1-15(8-16-2-5-22(33)30-12-16)17-3-4-21-20(9-17)19(6-7-29-21)24(35)31-13-23(34)32-14-25(26,27)10-18(32)11-28/h2-9,12,18H,10,13-14H2,1H3,(H,30,33)(H,31,35)/b15-8+/t18-/m0/s1
InChIKeyMAJJYYGCHRHYPZ-KWJIGKFDSA-N
XLogP2.97
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-[(E)-1-(6-oxo-1H-pyridin-3-yl)prop-1-en-2-yl]quinoline-4-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\c1ccc(=O)[nH]c1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.
What is the InChIKey of 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?
The InChIKey is MAJJYYGCHRHYPZ-KWJIGKFDSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-15(8-16-2-5-22(33)30-12-16)17-3-4-21-20(9-17)19(6-7-29-21)24(35)31-13-23(34)32-14-25(26,27)10-18(32)11-28/h2-9,12,18H,10,13-14H2,1H3,(H,30,33)(H,31,35)/b15-8+/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.47 g/mol, XLogP of 2.97, 5 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-[(E)-1-(6-oxo-1H-pyridin-3-yl)prop-1-en-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 154979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).