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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

C26H20F5N5O2 — CID 154979557

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[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
SMILESC/C(=C\c1ccc(C(F)(F)F)nc1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C26H20F5N5O2/c1-15(8-16-2-5-22(34-12-16)26(29,30)31)17-3-4-21-20(9-17)19(6-7-33-21)24(38)35-13-23(37)36-14-25(27,28)10-18(36)11-32/h2-9,12,18H,10,13-14H2,1H3,(H,35,38)/b15-8+/t18-/m0/s1
InChIKeyMNIOHPHYVJWUIM-KWJIGKFDSA-N
MW529.47 g/mol
LogP4.70
Rot. Bonds5

About 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

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 (PubChem CID 154979557) has the molecular formula C26H20F5N5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154979557
Molecular FormulaC26H20F5N5O2
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC NameN-[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
SMILESC/C(=C\c1ccc(C(F)(F)F)nc1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C26H20F5N5O2/c1-15(8-16-2-5-22(34-12-16)26(29,30)31)17-3-4-21-20(9-17)19(6-7-33-21)24(38)35-13-23(37)36-14-25(27,28)10-18(36)11-32/h2-9,12,18H,10,13-14H2,1H3,(H,35,38)/b15-8+/t18-/m0/s1
InChIKeyMNIOHPHYVJWUIM-KWJIGKFDSA-N
XLogP4.70
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(trifluoromethyl)-3-pyridinyl]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-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide (CID 154979557) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\c1ccc(C(F)(F)F)nc1)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-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide?
The InChIKey is MNIOHPHYVJWUIM-KWJIGKFDSA-N. The full InChI is InChI=1S/C26H20F5N5O2/c1-15(8-16-2-5-22(34-12-16)26(29,30)31)17-3-4-21-20(9-17)19(6-7-33-21)24(38)35-13-23(37)36-14-25(27,28)10-18(36)11-32/h2-9,12,18H,10,13-14H2,1H3,(H,35,38)/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-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide?
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 has a molecular weight of 529.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 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-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 154979557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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