1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

C36H24Cl2F4N6O3 — CID 157209601

IUPAC1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2.C15H10ClF2N3O/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11;1-6(22)13-9(16)12(19)11(18)15(21-13)8-3-2-7-4-5-20-14(7)10(8)17/h1-9,26H,10H2,(H2,25,27);2-5,20H,1H3,(H2,19,21)
InChIKeyARSXLJHPOKHPIE-UHFFFAOYSA-N
MW735.52 g/mol
LogP9.05
Rot. Bonds6

About 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate

1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (PubChem CID 157209601) has the molecular formula C36H24Cl2F4N6O3 and a molecular weight of 735.52 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
PubChem CID157209601
Molecular FormulaC36H24Cl2F4N6O3
Molecular Weight735.52 g/mol
Exact Mass734.12
IUPAC Name1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
SMILESCC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2.C15H10ClF2N3O/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11;1-6(22)13-9(16)12(19)11(18)15(21-13)8-3-2-7-4-5-20-14(7)10(8)17/h1-9,26H,10H2,(H2,25,27);2-5,20H,1H3,(H2,19,21)
InChIKeyARSXLJHPOKHPIE-UHFFFAOYSA-N
XLogP9.05
TPSA152.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.52
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 78319091
methyl 6-[(5-fluoro-6-methyl-2-pyridin-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylate
CID 69097161
methyl 4-amino-3-chloro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90417756
Indolauxipyr
CID 90417980
methyl 6-(4-amino-3-chloro-5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90418001
methyl 4-amino-3-ethenyl-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90418053
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-(1H-indol-5-yl)picolinate
CID 90418194
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The IUPAC name of 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate (CID 157209601) is 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The canonical SMILES for 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is CC(=O)c1nc(-c2ccc3cc[nH]c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl.
What is the InChIKey of 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
The InChIKey is ARSXLJHPOKHPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2.C15H10ClF2N3O/c22-14-17(25)16(24)19(13-7-6-12-8-9-26-18(12)15(13)23)27-20(14)21(28)29-10-11-4-2-1-3-5-11;1-6(22)13-9(16)12(19)11(18)15(21-13)8-3-2-7-4-5-20-14(7)10(8)17/h1-9,26H,10H2,(H2,25,27);2-5,20H,1H3,(H2,19,21).
What are the key properties of 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate?
1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate has a molecular weight of 735.52 g/mol, XLogP of 9.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)-2-pyridinyl]ethanone;benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 157209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).