methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H28N4O4 — CID 26133723

IUPACmethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)c2cc(NC3CCOCC3)cnc2n1Cc1ccccc1
InChIInChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)17-7-8-17)20-13-19(27-18-9-11-33-12-10-18)14-26-23(20)29(22)15-16-5-3-2-4-6-16/h2-6,13-14,17-18,27H,7-12,15H2,1H3,(H,28,30)
InChIKeyIZJCFPLAFGXVJX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.81
Rot. Bonds7

About methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133723) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26133723
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)c2cc(NC3CCOCC3)cnc2n1Cc1ccccc1
InChIInChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)17-7-8-17)20-13-19(27-18-9-11-33-12-10-18)14-26-23(20)29(22)15-16-5-3-2-4-6-16/h2-6,13-14,17-18,27H,7-12,15H2,1H3,(H,28,30)
InChIKeyIZJCFPLAFGXVJX-UHFFFAOYSA-N
XLogP3.81
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(cyclobutylamino)-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161282
methyl 5-(cyclohexylamino)-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26141145
methyl 5-(oxan-4-ylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164675
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98307248
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-[(1,5-dimethylpyrazol-4-yl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137985
methyl 5-(cyclobutylamino)-3-(oxolane-2-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45162164
methyl 5-(cyclohexylamino)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26213926
methyl 1-benzyl-5-(1-hydroxypropan-2-ylamino)-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161202
methyl 1-benzyl-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(oxolane-2-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159511
methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26227209
methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-3-carbonylamino)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161165
methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-[[(2R)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 98296423

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133723) is methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CC2)c2cc(NC3CCOCC3)cnc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IZJCFPLAFGXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)17-7-8-17)20-13-19(27-18-9-11-33-12-10-18)14-26-23(20)29(22)15-16-5-3-2-4-6-16/h2-6,13-14,17-18,27H,7-12,15H2,1H3,(H,28,30).
What are the key properties of methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(cyclopropanecarbonylamino)-5-(oxan-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).