methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

C25H22F2N4O4 — CID 26225273

IUPACmethyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3c(F)cccc3F)cnc2n1C
InChIInChI=1S/C25H22F2N4O4/c1-31-22(25(33)35-3)21(30-24(32)14-7-9-16(34-2)10-8-14)17-11-15(12-29-23(17)31)28-13-18-19(26)5-4-6-20(18)27/h4-12,28H,13H2,1-3H3,(H,30,32)
InChIKeyANYQUXIJXMDGSL-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.51
Rot. Bonds7

About methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26225273) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26225273
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Namemethyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3c(F)cccc3F)cnc2n1C
InChIInChI=1S/C25H22F2N4O4/c1-31-22(25(33)35-3)21(30-24(32)14-7-9-16(34-2)10-8-14)17-11-15(12-29-23(17)31)28-13-18-19(26)5-4-6-20(18)27/h4-12,28H,13H2,1-3H3,(H,30,32)
InChIKeyANYQUXIJXMDGSL-UHFFFAOYSA-N
XLogP4.51
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-acetamido-5-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133089
methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163694
methyl 3-benzamido-5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162325
methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136995
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26134772
methyl 3-benzamido-5-[(3,4-difluorophenyl)methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229235
methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26142125
methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26145173
methyl 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159063
methyl 3-benzamido-5-[[4-(2-hydroxyethoxy)phenyl]methylamino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307781

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 26225273) is methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3c(F)cccc3F)cnc2n1C.
What is the InChIKey of methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ANYQUXIJXMDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-31-22(25(33)35-3)21(30-24(32)14-7-9-16(34-2)10-8-14)17-11-15(12-29-23(17)31)28-13-18-19(26)5-4-6-20(18)27/h4-12,28H,13H2,1-3H3,(H,30,32).
What are the key properties of methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).