methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate

C28H18ClF4N3O4 — CID 146615513

IUPACmethyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)ccc(OC(F)F)c1F
InChIInChI=1S/C28H18ClF4N3O4/c1-39-27(38)21(36-26(37)23-20(30)8-9-22(24(23)31)40-28(32)33)12-15-5-7-18(25-16(15)3-2-10-35-25)17-6-4-14(13-34)11-19(17)29/h2-11,21,28H,12H2,1H3,(H,36,37)/t21-/m0/s1
InChIKeyZBXYCGWPUMKEEY-NRFANRHFSA-N
MW571.91 g/mol
LogP5.82
Rot. Bonds8

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate (PubChem CID 146615513) has the molecular formula C28H18ClF4N3O4 and a molecular weight of 571.91 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate
PubChem CID146615513
Molecular FormulaC28H18ClF4N3O4
Molecular Weight571.91 g/mol
Exact Mass571.09
IUPAC Namemethyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)ccc(OC(F)F)c1F
InChIInChI=1S/C28H18ClF4N3O4/c1-39-27(38)21(36-26(37)23-20(30)8-9-22(24(23)31)40-28(32)33)12-15-5-7-18(25-16(15)3-2-10-35-25)17-6-4-14(13-34)11-19(17)29/h2-11,21,28H,12H2,1H3,(H,36,37)/t21-/m0/s1
InChIKeyZBXYCGWPUMKEEY-NRFANRHFSA-N
XLogP5.82
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate (CID 146615513) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)ccc(OC(F)F)c1F.
What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate?
The InChIKey is ZBXYCGWPUMKEEY-NRFANRHFSA-N. The full InChI is InChI=1S/C28H18ClF4N3O4/c1-39-27(38)21(36-26(37)23-20(30)8-9-22(24(23)31)40-28(32)33)12-15-5-7-18(25-16(15)3-2-10-35-25)17-6-4-14(13-34)11-19(17)29/h2-11,21,28H,12H2,1H3,(H,36,37)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate?
methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate has a molecular weight of 571.91 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[3-(difluoromethoxy)-2,6-difluorobenzoyl]amino]propanoate is sourced from PubChem (CID 146615513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).