methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate

C22H19F2N3O2S — CID 146216744

IUPACmethyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-26(11-13-7-8-30-21(13)22(28)29-3)20-17(23)9-14(10-18(20)24)15-5-4-6-19-16(15)12-27(2)25-19/h4-10,12H,11H2,1-3H3
InChIKeyANIKQFMISQLKEU-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.00
Rot. Bonds5

About methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate

methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate (PubChem CID 146216744) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate
PubChem CID146216744
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-26(11-13-7-8-30-21(13)22(28)29-3)20-17(23)9-14(10-18(20)24)15-5-4-6-19-16(15)12-27(2)25-19/h4-10,12H,11H2,1-3H3
InChIKeyANIKQFMISQLKEU-UHFFFAOYSA-N
XLogP5.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 10225420
Methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]sulfamoyl]thiophene-2-carboxylate
CID 59009959
Methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate
CID 89321311
Methyl 2-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-3-carboxylate
CID 146216720
ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate
CID 146216721
Methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate
CID 146216746
methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate
CID 146216759
N-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-[2-(1-methoxyethenyl)thiophen-3-yl]methanamine
CID 146233322
Methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate
CID 162772184
5-[[2,6-Difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
CID 162772281
Methyl 5-fluoro-1-[(5-phenylthiophen-2-yl)methyl]indazole-7-carboxylate
CID 166161763
Methyl 5-bromo-3-[[(7-fluoro-2-methylindazol-5-yl)amino]methyl]thiophene-2-carboxylate
CID 168979226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate (CID 146216744) is methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F.
What is the InChIKey of methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate?
The InChIKey is ANIKQFMISQLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-26(11-13-7-8-30-21(13)22(28)29-3)20-17(23)9-14(10-18(20)24)15-5-4-6-19-16(15)12-27(2)25-19/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate?
methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 146216744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).