N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide

C25H21F2N5O3 — CID 150109043

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
SMILESCOc1cc(/C=C/c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)ccn1
InChIInChI=1S/C25H21F2N5O3/c1-35-22-11-17(6-8-30-22)3-2-16-4-5-21-20(10-16)19(7-9-29-21)24(34)31-14-23(33)32-15-25(26,27)12-18(32)13-28/h2-11,18H,12,14-15H2,1H3,(H,31,34)/b3-2+/t18-/m0/s1
InChIKeyDWVWXMMMHSNBRD-DCKQQPRJSA-N
MW477.47 g/mol
LogP3.30
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide (PubChem CID 150109043) 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)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
PubChem CID150109043
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)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
SMILESCOc1cc(/C=C/c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)ccn1
InChIInChI=1S/C25H21F2N5O3/c1-35-22-11-17(6-8-30-22)3-2-16-4-5-21-20(10-16)19(7-9-29-21)24(34)31-14-23(33)32-15-25(26,27)12-18(32)13-28/h2-11,18H,12,14-15H2,1H3,(H,31,34)/b3-2+/t18-/m0/s1
InChIKeyDWVWXMMMHSNBRD-DCKQQPRJSA-N
XLogP3.30
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 71667377
N-[2-[(2S)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164616722
N-[2-[(2S)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164624962
9-Amino-2-cyclobutyl-5-(2-methoxypyridin-3-yl)-2,3-dihydropyrrolo[3,4-b]quinolin-1-one
CID 25131330
N-{2-[(cyclobutylmethyl)carbamoyl]-6-methoxypyridin-3-yl}quinoline-4-carboxamide
CID 57780757
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-(trifluoromethoxy)quinoline-4-carboxamide
CID 71667231
N-[2-[[(2S)-4,4-Difluoro-2alpha-cyanopyrrolidine]-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 89705275
N-[2-[(2S)-2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869986
N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138670819
US20230406840, Example 17
CID 170451391
US20230406840, Example 12
CID 170451392

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide?
The IUPAC name of 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) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide is COc1cc(/C=C/c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)ccn1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide?
The InChIKey is DWVWXMMMHSNBRD-DCKQQPRJSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-35-22-11-17(6-8-30-22)3-2-16-4-5-21-20(10-16)19(7-9-29-21)24(34)31-14-23(33)32-15-25(26,27)12-18(32)13-28/h2-11,18H,12,14-15H2,1H3,(H,31,34)/b3-2+/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 150109043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).