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

C40H30Cl2F4N6O5 — CID 145045771

IUPACbenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)C)c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2.C19H16ClF2N3O3/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;1-8(2)18(26)25-7-6-9-4-5-10(12(21)17(9)25)15-13(22)14(23)11(20)16(24-15)19(27)28-3/h1-9,26H,10H2,(H2,25,27);4-8H,1-3H3,(H2,23,24)
InChIKeyOFYJJWFYJUEVMZ-UHFFFAOYSA-N
MW821.61 g/mol
LogP9.40
Rot. Bonds7

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

benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate (PubChem CID 145045771) has the molecular formula C40H30Cl2F4N6O5 and a molecular weight of 821.61 g/mol. Its IUPAC name is benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate
PubChem CID145045771
Molecular FormulaC40H30Cl2F4N6O5
Molecular Weight821.61 g/mol
Exact Mass820.16
IUPAC Namebenzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)C)c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl
InChIInChI=1S/C21H14ClF2N3O2.C19H16ClF2N3O3/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;1-8(2)18(26)25-7-6-9-4-5-10(12(21)17(9)25)15-13(22)14(23)11(20)16(24-15)19(27)28-3/h1-9,26H,10H2,(H2,25,27);4-8H,1-3H3,(H2,23,24)
InChIKeyOFYJJWFYJUEVMZ-UHFFFAOYSA-N
XLogP9.40
TPSA168.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.61
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 78319091
3-chloro-N-[1-(2-chlorophenyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]ethyl]-1H-indole-6-carboxamide
CID 10324476
ethyl 1-(2-chloro-4-fluorophenyl)-5-(1H-indole-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 58378105
methyl 4-amino-3-chloro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90417756
methyl 4-amino-3-chloro-6-(5,7-difluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90418095
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-(1H-indol-6-yl)pyridine-2-carboxylate
CID 90450986
methyl 4-amino-3-chloro-6-(5-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 90450998
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-(1H-indol-4-yl)pyridine-2-carboxylate
CID 90451005

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate?
The IUPAC name of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate (CID 145045771) is benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate?
The canonical SMILES for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc3ccn(C(=O)C(C)C)c3c2F)c(F)c(N)c1Cl.Nc1c(F)c(-c2ccc3cc[nH]c3c2F)nc(C(=O)OCc2ccccc2)c1Cl.
What is the InChIKey of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate?
The InChIKey is OFYJJWFYJUEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O2.C19H16ClF2N3O3/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;1-8(2)18(26)25-7-6-9-4-5-10(12(21)17(9)25)15-13(22)14(23)11(20)16(24-15)19(27)28-3/h1-9,26H,10H2,(H2,25,27);4-8H,1-3H3,(H2,23,24).
What are the key properties of benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate?
benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate has a molecular weight of 821.61 g/mol, XLogP of 9.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-[7-fluoro-1-(2-methylpropanoyl)indol-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 145045771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).