methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate

C27H29F3N2O3S — CID 90923145

IUPACmethyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2c(F)cccc2F)C1
InChIInChI=1S/C27H29F3N2O3S/c1-34-18-8-9-24-20(15-18)19(23(30)16-31-24)5-4-10-27(26(33)35-2)11-12-32(17-27)13-14-36-25-21(28)6-3-7-22(25)29/h3,6-9,15-16H,4-5,10-14,17H2,1-2H3
InChIKeyPZBBWQKFKYVETD-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.64
Rot. Bonds10

About methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate (PubChem CID 90923145) has the molecular formula C27H29F3N2O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
PubChem CID90923145
Molecular FormulaC27H29F3N2O3S
Molecular Weight518.60 g/mol
Exact Mass518.19
IUPAC Namemethyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2c(F)cccc2F)C1
InChIInChI=1S/C27H29F3N2O3S/c1-34-18-8-9-24-20(15-18)19(23(30)16-31-24)5-4-10-27(26(33)35-2)11-12-32(17-27)13-14-36-25-21(28)6-3-7-22(25)29/h3,6-9,15-16H,4-5,10-14,17H2,1-2H3
InChIKeyPZBBWQKFKYVETD-UHFFFAOYSA-N
XLogP5.64
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22468784
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797349
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
CID 22470665
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471662
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
CID 22470095

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate (CID 90923145) is methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate is COC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCSc2c(F)cccc2F)C1.
What is the InChIKey of methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate?
The InChIKey is PZBBWQKFKYVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S/c1-34-18-8-9-24-20(15-18)19(23(30)16-31-24)5-4-10-27(26(33)35-2)11-12-32(17-27)13-14-36-25-21(28)6-3-7-22(25)29/h3,6-9,15-16H,4-5,10-14,17H2,1-2H3.
What are the key properties of methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 90923145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).