methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate

C38H32Cl2F4N6O7 — CID 145045762

IUPACmethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.COCC(=O)n1ccc2ccc(-c3nc(C(=O)OC)c(Cl)c(N)c3F)c(F)c21
InChIInChI=1S/C20H18ClF2N3O3.C18H14ClF2N3O4/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4;1-27-7-10(25)24-6-5-8-3-4-9(12(20)17(8)24)15-13(21)14(22)11(19)16(23-15)18(26)28-2/h5-8H,1-4H3,(H2,24,25);3-6H,7H2,1-2H3,(H2,22,23)
InChIKeyJWJJJQKFMPOPQM-UHFFFAOYSA-N
MW831.61 g/mol
LogP7.98
Rot. Bonds6

About methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate

methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate (PubChem CID 145045762) has the molecular formula C38H32Cl2F4N6O7 and a molecular weight of 831.61 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate
PubChem CID145045762
Molecular FormulaC38H32Cl2F4N6O7
Molecular Weight831.61 g/mol
Exact Mass830.16
IUPAC Namemethyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.COCC(=O)n1ccc2ccc(-c3nc(C(=O)OC)c(Cl)c(N)c3F)c(F)c21
InChIInChI=1S/C20H18ClF2N3O3.C18H14ClF2N3O4/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4;1-27-7-10(25)24-6-5-8-3-4-9(12(20)17(8)24)15-13(21)14(22)11(19)16(23-15)18(26)28-2/h5-8H,1-4H3,(H2,24,25);3-6H,7H2,1-2H3,(H2,22,23)
InChIKeyJWJJJQKFMPOPQM-UHFFFAOYSA-N
XLogP7.98
TPSA183.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.61
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 78319091
methyl 4-amino-3-chloro-6-(5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90418095
methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-(triisopropylsilyl)-1H-indol-6-yl)picolinate
CID 90418343
methyl 4-acetamido-3-chloro-6-(7-fluoro-1H-indol-6-yl)picolinate
CID 90418597
methyl 4-amino-3-chloro-5-fluoro-6-(5-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90450978
methyl 4-amino-3,5-dichloro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90450982
Methyl 4-amino-3-chloro-5-fluoro-6-(1-methylindol-5-yl)pyridine-2-carboxylate
CID 90450988
Methyl 4-amino-3-chloro-5-fluoro-6-(1-methylindol-6-yl)pyridine-2-carboxylate
CID 90450999
Methyl 4-amino-3-chloro-5-fluoro-6-(1-methylindol-4-yl)pyridine-2-carboxylate
CID 90451003
Methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1-methylindol-6-yl)pyridine-2-carboxylate
CID 118054516
benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 118940019
Methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate
CID 118940020

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate (CID 145045762) is methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2F)c(F)c(N)c1Cl.COCC(=O)n1ccc2ccc(-c3nc(C(=O)OC)c(Cl)c(N)c3F)c(F)c21.
What is the InChIKey of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate?
The InChIKey is JWJJJQKFMPOPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3.C18H14ClF2N3O4/c1-20(2,3)19(28)26-8-7-9-5-6-10(12(22)17(9)26)15-13(23)14(24)11(21)16(25-15)18(27)29-4;1-27-7-10(25)24-6-5-8-3-4-9(12(20)17(8)24)15-13(21)14(22)11(19)16(23-15)18(26)28-2/h5-8H,1-4H3,(H2,24,25);3-6H,7H2,1-2H3,(H2,22,23).
What are the key properties of methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate has a molecular weight of 831.61 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-[1-(2,2-dimethylpropanoyl)-7-fluoroindol-6-yl]-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methoxyacetyl)indol-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 145045762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).