methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate

C31H25Cl3F2N4O6 — CID 140823903

IUPACmethyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
InChIInChI=1S/C31H25Cl3F2N4O6/c1-44-25(41)11-38-30(42)16-6-24(36)29(37-10-16)40-13-31(43,14-40)20-5-4-18(9-21(20)32)45-12-19-27(39-46-28(19)15-2-3-15)26-22(33)7-17(35)8-23(26)34/h4-10,15,43H,2-3,11-14H2,1H3,(H,38,42)
InChIKeyIZZQEWILURCKKE-UHFFFAOYSA-N
MW693.92 g/mol
LogP6.04
Rot. Bonds10

About methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate

methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate (PubChem CID 140823903) has the molecular formula C31H25Cl3F2N4O6 and a molecular weight of 693.92 g/mol. Its IUPAC name is methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate
PubChem CID140823903
Molecular FormulaC31H25Cl3F2N4O6
Molecular Weight693.92 g/mol
Exact Mass692.08
IUPAC Namemethyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
InChIInChI=1S/C31H25Cl3F2N4O6/c1-44-25(41)11-38-30(42)16-6-24(36)29(37-10-16)40-13-31(43,14-40)20-5-4-18(9-21(20)32)45-12-19-27(39-46-28(19)15-2-3-15)26-22(33)7-17(35)8-23(26)34/h4-10,15,43H,2-3,11-14H2,1H3,(H,38,42)
InChIKeyIZZQEWILURCKKE-UHFFFAOYSA-N
XLogP6.04
TPSA127.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.92
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide
CID 164803523
6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide
CID 167073984
2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
CID 159728477
6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
CID 139422045
1-[2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-4-pyridinyl]ethanone
CID 163745671
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664
3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol
CID 167074207
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carbonitrile
CID 163513382
5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 71205440
[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438
5-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxycyclohexyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 121420293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate (CID 140823903) is methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1.
What is the InChIKey of methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate?
The InChIKey is IZZQEWILURCKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3F2N4O6/c1-44-25(41)11-38-30(42)16-6-24(36)29(37-10-16)40-13-31(43,14-40)20-5-4-18(9-21(20)32)45-12-19-27(39-46-28(19)15-2-3-15)26-22(33)7-17(35)8-23(26)34/h4-10,15,43H,2-3,11-14H2,1H3,(H,38,42).
What are the key properties of methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate?
methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate has a molecular weight of 693.92 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 140823903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).