methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H29FN4O4 — CID 26145173

IUPACmethyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3cccc(F)c3)cnc21
InChIInChI=1S/C28H29FN4O4/c1-36-14-13-33-26(28(35)37-2)25(32-24(34)12-11-19-7-4-3-5-8-19)23-16-22(18-31-27(23)33)30-17-20-9-6-10-21(29)15-20/h3-10,15-16,18,30H,11-14,17H2,1-2H3,(H,32,34)
InChIKeySKUJLHGZRNKYOK-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.79
Rot. Bonds11

About methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26145173) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26145173
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Namemethyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3cccc(F)c3)cnc21
InChIInChI=1S/C28H29FN4O4/c1-36-14-13-33-26(28(35)37-2)25(32-24(34)12-11-19-7-4-3-5-8-19)23-16-22(18-31-27(23)33)30-17-20-9-6-10-21(29)15-20/h3-10,15-16,18,30H,11-14,17H2,1-2H3,(H,32,34)
InChIKeySKUJLHGZRNKYOK-UHFFFAOYSA-N
XLogP4.79
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26146932
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26138859
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163244
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085
methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133039

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26145173) is methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3cccc(F)c3)cnc21.
What is the InChIKey of methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is SKUJLHGZRNKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-36-14-13-33-26(28(35)37-2)25(32-24(34)12-11-19-7-4-3-5-8-19)23-16-22(18-31-27(23)33)30-17-20-9-6-10-21(29)15-20/h3-10,15-16,18,30H,11-14,17H2,1-2H3,(H,32,34).
What are the key properties of methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-fluorophenyl)methylamino]-1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26145173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).