N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine

C23H21F3N2O2S — CID 167185248

IUPACN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
SMILESCOc1cc2nccc(NCc3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1
InChIInChI=1S/C23H21F3N2O2S/c1-30-21-12-20-18(11-17(21)14-6-9-31(29)10-7-14)19(5-8-27-20)28-13-15-3-2-4-16(22(15)24)23(25)26/h2-6,8,11-12,23H,7,9-10,13H2,1H3,(H,27,28)
InChIKeyZZJIHIOVVOMLGY-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.47
Rot. Bonds6

About N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine (PubChem CID 167185248) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
PubChem CID167185248
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine
SMILESCOc1cc2nccc(NCc3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1
InChIInChI=1S/C23H21F3N2O2S/c1-30-21-12-20-18(11-17(21)14-6-9-31(29)10-7-14)19(5-8-27-20)28-13-15-3-2-4-16(22(15)24)23(25)26/h2-6,8,11-12,23H,7,9-10,13H2,1H3,(H,27,28)
InChIKeyZZJIHIOVVOMLGY-UHFFFAOYSA-N
XLogP5.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
CID 170316445
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine
CID 167184935
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
CID 167185172
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
2-[(6,7-dimethoxyquinolin-4-yl)amino]ethanol
CID 159856965
5-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7,8-dimethoxypyrrolo[1,2-a]quinazoline-2-carboxylic acid
CID 166476182
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,8-dimethyl-6-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156737193

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine?
The IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine (CID 167185248) is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine?
The canonical SMILES for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine is COc1cc2nccc(NCc3cccc(C(F)F)c3F)c2cc1C1=CCS(=O)CC1.
What is the InChIKey of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine?
The InChIKey is ZZJIHIOVVOMLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-30-21-12-20-18(11-17(21)14-6-9-31(29)10-7-14)19(5-8-27-20)28-13-15-3-2-4-16(22(15)24)23(25)26/h2-6,8,11-12,23H,7,9-10,13H2,1H3,(H,27,28).
What are the key properties of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine?
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine has a molecular weight of 446.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinolin-4-amine is sourced from PubChem (CID 167185248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).