N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine

C25H26F3N3O3S — CID 167184935

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine (PubChem CID 167184935) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine
• PubChem CID: 167184935
• Molecular Formula: C25H26F3N3O3S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.16
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine
• SMILES: COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1=CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C25H26F3N3O3S/c1-15(17-5-4-6-18(24(17)26)25(27)28)30-21-7-10-29-22-14-23(34-2)19(13-20(21)22)16-8-11-31(12-9-16)35(3,32)33/h4-8,10,13-15,25H,9,11-12H2,1-3H3,(H,29,30)/t15-/m1/s1
• InChIKey: XMCNKTPETLISPW-OAHLLOKOSA-N
• XLogP: 5.54
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine?

The IUPAC name of 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) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine is COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1=CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine?

The InChIKey is XMCNKTPETLISPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-15(17-5-4-6-18(24(17)26)25(27)28)30-21-7-10-29-22-14-23(34-2)19(13-20(21)22)16-8-11-31(12-9-16)35(3,32)33/h4-8,10,13-15,25H,9,11-12H2,1-3H3,(H,29,30)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine has a molecular weight of 505.56 g/mol, XLogP of 5.54, 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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-amine is sourced from PubChem (CID 167184935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).