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

C22H19F2N3O2S — CID 146216746

IUPACmethyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-27-12-17-15(4-3-5-20(17)26-27)14-8-18(23)16(19(24)9-14)11-25-10-13-6-7-30-21(13)22(28)29-2/h3-9,12,25H,10-11H2,1-2H3
InChIKeyUSWKBNHJNRTLDQ-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.66
Rot. Bonds6

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

methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate (PubChem CID 146216746) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate
PubChem CID146216746
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-27-12-17-15(4-3-5-20(17)26-27)14-8-18(23)16(19(24)9-14)11-25-10-13-6-7-30-21(13)22(28)29-2/h3-9,12,25H,10-11H2,1-2H3
InChIKeyUSWKBNHJNRTLDQ-UHFFFAOYSA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate (CID 146216746) is methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate is COC(=O)c1sccc1CNCc1c(F)cc(-c2cccc3nn(C)cc23)cc1F.
What is the InChIKey of methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is USWKBNHJNRTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-27-12-17-15(4-3-5-20(17)26-27)14-8-18(23)16(19(24)9-14)11-25-10-13-6-7-30-21(13)22(28)29-2/h3-9,12,25H,10-11H2,1-2H3.
What are the key properties of methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate?
methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 146216746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).