methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate

C21H23F4N3O4 — CID 87486921

IUPACmethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CC[C@@H](CNC(=O)C(F)(F)F)C1)c1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C21H23F4N3O4/c1-31-16-6-4-13-3-5-15(22)17(18(13)27-16)14(19(29)32-2)11-28-8-7-12(10-28)9-26-20(30)21(23,24)25/h3-6,12,14H,7-11H2,1-2H3,(H,26,30)/t12-,14?/m0/s1
InChIKeyGPDYZSFOIDKNFE-NBFOIZRFSA-N
MW457.42 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate

methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate (PubChem CID 87486921) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
PubChem CID87486921
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Namemethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CC[C@@H](CNC(=O)C(F)(F)F)C1)c1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C21H23F4N3O4/c1-31-16-6-4-13-3-5-15(22)17(18(13)27-16)14(19(29)32-2)11-28-8-7-12(10-28)9-26-20(30)21(23,24)25/h3-6,12,14H,7-11H2,1-2H3,(H,26,30)/t12-,14?/m0/s1
InChIKeyGPDYZSFOIDKNFE-NBFOIZRFSA-N
XLogP2.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 68529583
benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 59026170
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 124514796
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
2,2,2-trifluoro-N-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932658
ethyl (2S,3R)-3-(7-fluoro-2-methoxyquinolin-8-yl)-2,3-dihydroxypropanoate
CID 68630515
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
6-(6-methoxy-3-pyridinyl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56869814
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-2-(2,3,4-trifluorophenyl)acetamide
CID 95225668
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate (CID 87486921) is methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate is COC(=O)C(CN1CC[C@@H](CNC(=O)C(F)(F)F)C1)c1c(F)ccc2ccc(OC)nc12.
What is the InChIKey of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
The InChIKey is GPDYZSFOIDKNFE-NBFOIZRFSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c1-31-16-6-4-13-3-5-15(22)17(18(13)27-16)14(19(29)32-2)11-28-8-7-12(10-28)9-26-20(30)21(23,24)25/h3-6,12,14H,7-11H2,1-2H3,(H,26,30)/t12-,14?/m0/s1.
What are the key properties of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate?
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate has a molecular weight of 457.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 87486921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).