4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C35H42ClFN4O6 — CID 66591776

IUPAC4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCOCC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)N2CCCC2)C1
InChIInChI=1S/C35H42ClFN4O6/c1-39-20-27(26-7-3-4-8-31(26)39)33(43)38-30-17-29(37)24(15-28(30)36)16-32(42)35(40-13-5-6-14-40,41-18-22(19-41)21-46-2)47-25-11-9-23(10-12-25)34(44)45/h3-4,7-8,15,17,20,22-23,25H,5-6,9-14,16,18-19,21H2,1-2H3,(H,38,43)(H,44,45)
InChIKeyOFYRYTFGHGTPRP-UHFFFAOYSA-N
MW669.19 g/mol
LogP5.32
Rot. Bonds12

About 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66591776) has the molecular formula C35H42ClFN4O6 and a molecular weight of 669.19 g/mol. Its IUPAC name is 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
PubChem CID66591776
Molecular FormulaC35H42ClFN4O6
Molecular Weight669.19 g/mol
Exact Mass668.28
IUPAC Name4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
SMILESCOCC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)N2CCCC2)C1
InChIInChI=1S/C35H42ClFN4O6/c1-39-20-27(26-7-3-4-8-31(26)39)33(43)38-30-17-29(37)24(15-28(30)36)16-32(42)35(40-13-5-6-14-40,41-18-22(19-41)21-46-2)47-25-11-9-23(10-12-25)34(44)45/h3-4,7-8,15,17,20,22-23,25H,5-6,9-14,16,18-19,21H2,1-2H3,(H,38,43)(H,44,45)
InChIKeyOFYRYTFGHGTPRP-UHFFFAOYSA-N
XLogP5.32
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.19
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66591776) is 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is COCC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)N2CCCC2)C1.
What is the InChIKey of 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
The InChIKey is OFYRYTFGHGTPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClFN4O6/c1-39-20-27(26-7-3-4-8-31(26)39)33(43)38-30-17-29(37)24(15-28(30)36)16-32(42)35(40-13-5-6-14-40,41-18-22(19-41)21-46-2)47-25-11-9-23(10-12-25)34(44)45/h3-4,7-8,15,17,20,22-23,25H,5-6,9-14,16,18-19,21H2,1-2H3,(H,38,43)(H,44,45).
What are the key properties of 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?
4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 669.19 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66591776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).