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

C25H26F2N4O3 — CID 154976239

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C3CCC(O)CC3)cc12
InChIInChI=1S/C25H26F2N4O3/c26-25(27)12-18(13-28)31(15-25)23(33)14-30-24(34)20-9-10-29-22-8-5-17(11-21(20)22)2-1-16-3-6-19(32)7-4-16/h1-2,5,8-11,16,18-19,32H,3-4,6-7,12,14-15H2,(H,30,34)/b2-1+
InChIKeyBVTVQISGPSRZLK-OWOJBTEDSA-N
MW468.50 g/mol
LogP3.29
Rot. Bonds5

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

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide (PubChem CID 154976239) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
PubChem CID154976239
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C3CCC(O)CC3)cc12
InChIInChI=1S/C25H26F2N4O3/c26-25(27)12-18(13-28)31(15-25)23(33)14-30-24(34)20-9-10-29-22-8-5-17(11-21(20)22)2-1-16-3-6-19(32)7-4-16/h1-2,5,8-11,16,18-19,32H,3-4,6-7,12,14-15H2,(H,30,34)/b2-1+
InChIKeyBVTVQISGPSRZLK-OWOJBTEDSA-N
XLogP3.29
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)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

(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
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-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634
(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
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-(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-[(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
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-[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)-2-(3-methyl-1-benzofuran-6-yl)prop-1-enyl]quinoline-4-carboxamide
CID 154979432

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide (CID 154976239) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/C3CCC(O)CC3)cc12.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide?
The InChIKey is BVTVQISGPSRZLK-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-25(27)12-18(13-28)31(15-25)23(33)14-30-24(34)20-9-10-29-22-8-5-17(11-21(20)22)2-1-16-3-6-19(32)7-4-16/h1-2,5,8-11,16,18-19,32H,3-4,6-7,12,14-15H2,(H,30,34)/b2-1+.
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 154976239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).