methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate

C25H26F3N3O3 — CID 171658406

IUPACmethyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@](OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N3O3/c1-15(17-5-4-6-18(22(17)26)23(27)28)30-21-9-11-29-20-8-7-16(13-19(20)21)25(34-3)10-12-31(14-25)24(32)33-2/h4-9,11,13,15,23H,10,12,14H2,1-3H3,(H,29,30)/t15-,25-/m1/s1
InChIKeySQBZKJJMWHZUFB-SGANQWHYSA-N
MW473.50 g/mol
LogP5.80
Rot. Bonds6

About methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate

methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate (PubChem CID 171658406) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate
PubChem CID171658406
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Namemethyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@](OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1
InChIInChI=1S/C25H26F3N3O3/c1-15(17-5-4-6-18(22(17)26)23(27)28)30-21-9-11-29-20-8-7-16(13-19(20)21)25(34-3)10-12-31(14-25)24(32)33-2/h4-9,11,13,15,23H,10,12,14H2,1-3H3,(H,29,30)/t15-,25-/m1/s1
InChIKeySQBZKJJMWHZUFB-SGANQWHYSA-N
XLogP5.80
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate (CID 171658406) is methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate is COC(=O)N1CC[C@](OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)C1.
What is the InChIKey of methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is SQBZKJJMWHZUFB-SGANQWHYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-15(17-5-4-6-18(22(17)26)23(27)28)30-21-9-11-29-20-8-7-16(13-19(20)21)25(34-3)10-12-31(14-25)24(32)33-2/h4-9,11,13,15,23H,10,12,14H2,1-3H3,(H,29,30)/t15-,25-/m1/s1.
What are the key properties of methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate?
methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 171658406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).