1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone

C25H26F3N3O2 — CID 170555763

IUPAC1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc3nc(C)cc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N3O2/c1-14-11-23(30-15(2)19-5-4-6-20(24(19)26)25(27)28)21-12-17(7-8-22(21)29-14)33-18-9-10-31(13-18)16(3)32/h4-8,11-12,15,18,25H,9-10,13H2,1-3H3,(H,29,30)/t15-,18?/m1/s1
InChIKeySXUMWBRWGXLKNI-NNJIEVJOSA-N
MW457.50 g/mol
LogP5.79
Rot. Bonds6

About 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone

1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 170555763) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID170555763
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc3nc(C)cc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N3O2/c1-14-11-23(30-15(2)19-5-4-6-20(24(19)26)25(27)28)21-12-17(7-8-22(21)29-14)33-18-9-10-31(13-18)16(3)32/h4-8,11-12,15,18,25H,9-10,13H2,1-3H3,(H,29,30)/t15-,18?/m1/s1
InChIKeySXUMWBRWGXLKNI-NNJIEVJOSA-N
XLogP5.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone 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

1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167435289
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
CID 175516921
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine
CID 171658438
methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-oxo-1,4λ5-azaphosphinan-1-yl]ethanone
CID 166057881
tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
CID 171571887
1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]pyridin-2-one
CID 175516951

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone (CID 170555763) is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc3nc(C)cc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.
What is the InChIKey of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is SXUMWBRWGXLKNI-NNJIEVJOSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-14-11-23(30-15(2)19-5-4-6-20(24(19)26)25(27)28)21-12-17(7-8-22(21)29-14)33-18-9-10-31(13-18)16(3)32/h4-8,11-12,15,18,25H,9-10,13H2,1-3H3,(H,29,30)/t15-,18?/m1/s1.
What are the key properties of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone?
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170555763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).