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

C25H26F3N3O2 — CID 171658390

IUPAC1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(C)=O)C1
InChIInChI=1S/C25H26F3N3O2/c1-15(18-5-4-6-19(23(18)26)24(27)28)30-22-9-11-29-21-8-7-17(13-20(21)22)25(33-3)10-12-31(14-25)16(2)32/h4-9,11,13,15,24H,10,12,14H2,1-3H3,(H,29,30)/t15-,25+/m1/s1
InChIKeyPUZLNUWUHXJNHL-BZQUYTCOSA-N
MW457.50 g/mol
LogP5.58
Rot. Bonds6

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

1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 171658390) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone
PubChem CID171658390
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(C)=O)C1
InChIInChI=1S/C25H26F3N3O2/c1-15(18-5-4-6-19(23(18)26)24(27)28)30-22-9-11-29-21-8-7-17(13-20(21)22)25(33-3)10-12-31(14-25)16(2)32/h4-9,11,13,15,24H,10,12,14H2,1-3H3,(H,29,30)/t15-,25+/m1/s1
InChIKeyPUZLNUWUHXJNHL-BZQUYTCOSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone (CID 171658390) is 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone is CO[C@@]1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CCN(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is PUZLNUWUHXJNHL-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-15(18-5-4-6-19(23(18)26)24(27)28)30-22-9-11-29-21-8-7-17(13-20(21)22)25(33-3)10-12-31(14-25)16(2)32/h4-9,11,13,15,24H,10,12,14H2,1-3H3,(H,29,30)/t15-,25+/m1/s1.
What are the key properties of 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone?
1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171658390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).