N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine

C23H23F3N2O3 — CID 167185172

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C23H23F3N2O3/c1-13(15-4-3-5-16(22(15)24)23(25)26)28-18-6-8-27-19-11-20(29-2)21(10-17(18)19)31-14-7-9-30-12-14/h3-6,8,10-11,13-14,23H,7,9,12H2,1-2H3,(H,27,28)/t13-,14+/m1/s1
InChIKeyBUFOCMAFUZPDHU-KGLIPLIRSA-N
MW432.44 g/mol
LogP5.66
Rot. Bonds7

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine (PubChem CID 167185172) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
PubChem CID167185172
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine
SMILESCOc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C23H23F3N2O3/c1-13(15-4-3-5-16(22(15)24)23(25)26)28-18-6-8-27-19-11-20(29-2)21(10-17(18)19)31-14-7-9-30-12-14/h3-6,8,10-11,13-14,23H,7,9,12H2,1-2H3,(H,27,28)/t13-,14+/m1/s1
InChIKeyBUFOCMAFUZPDHU-KGLIPLIRSA-N
XLogP5.66
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxyquinolin-6-yl]azetidine-3-carbonitrile
CID 164596864
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175443414
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
2-cyclopropyl-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-morpholin-4-ylquinolin-4-amine
CID 175516897
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918184
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
CID 162383597
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-[(3R)-oxolan-3-yl]cinnoline-4,6-diamine
CID 171571879
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919064
1-[3-methoxy-2-(oxolan-3-yloxy)phenyl]ethanol
CID 117349251

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine (CID 167185172) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine is COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine?
The InChIKey is BUFOCMAFUZPDHU-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-13(15-4-3-5-16(22(15)24)23(25)26)28-18-6-8-27-19-11-20(29-2)21(10-17(18)19)31-14-7-9-30-12-14/h3-6,8,10-11,13-14,23H,7,9,12H2,1-2H3,(H,27,28)/t13-,14+/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine has a molecular weight of 432.44 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinolin-4-amine is sourced from PubChem (CID 167185172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).