1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one

C27H30F3N3O2 — CID 171658346

IUPAC1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C27H30F3N3O2/c1-16(2)26(34)33-13-11-27(15-33,35-4)18-8-9-22-21(14-18)23(10-12-31-22)32-17(3)19-6-5-7-20(24(19)28)25(29)30/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)/t17-,27-/m1/s1
InChIKeyAKUDQWGXWHYQPX-XGCWNURASA-N
MW485.55 g/mol
LogP6.21
Rot. Bonds7

About 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 171658346) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID171658346
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C27H30F3N3O2/c1-16(2)26(34)33-13-11-27(15-33,35-4)18-8-9-22-21(14-18)23(10-12-31-22)32-17(3)19-6-5-7-20(24(19)28)25(29)30/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)/t17-,27-/m1/s1
InChIKeyAKUDQWGXWHYQPX-XGCWNURASA-N
XLogP6.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 171658346) is 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is CO[C@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is AKUDQWGXWHYQPX-XGCWNURASA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-16(2)26(34)33-13-11-27(15-33,35-4)18-8-9-22-21(14-18)23(10-12-31-22)32-17(3)19-6-5-7-20(24(19)28)25(29)30/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)/t17-,27-/m1/s1.
What are the key properties of 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 485.55 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171658346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).