N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide

C26H20F2N4O3 — CID 154966193

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide
SMILESCc1coc2cc(-c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc12
InChIInChI=1S/C26H20F2N4O3/c1-15-13-35-23-9-17(2-4-19(15)23)16-3-5-22-21(8-16)20(6-7-30-22)25(34)31-12-24(33)32-14-26(27,28)10-18(32)11-29/h2-9,13,18H,10,12,14H2,1H3,(H,31,34)/t18-/m0/s1
InChIKeyDUODXNUXNHASAQ-SFHVURJKSA-N
MW474.47 g/mol
LogP4.45
Rot. Bonds4

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide (PubChem CID 154966193) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide
PubChem CID154966193
Molecular FormulaC26H20F2N4O3
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide
SMILESCc1coc2cc(-c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc12
InChIInChI=1S/C26H20F2N4O3/c1-15-13-35-23-9-17(2-4-19(15)23)16-3-5-22-21(8-16)20(6-7-30-22)25(34)31-12-24(33)32-14-26(27,28)10-18(32)11-29/h2-9,13,18H,10,12,14H2,1H3,(H,31,34)/t18-/m0/s1
InChIKeyDUODXNUXNHASAQ-SFHVURJKSA-N
XLogP4.45
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide (CID 154966193) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide is Cc1coc2cc(-c3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide?
The InChIKey is DUODXNUXNHASAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c1-15-13-35-23-9-17(2-4-19(15)23)16-3-5-22-21(8-16)20(6-7-30-22)25(34)31-12-24(33)32-14-26(27,28)10-18(32)11-29/h2-9,13,18H,10,12,14H2,1H3,(H,31,34)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 4.45, 4 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-(3-methyl-1-benzofuran-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 154966193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).