methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H32N6O4 — CID 45161010

IUPACmethyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CCn3cccn3)cnc2n1Cc1ccccc1
InChIInChI=1S/C28H32N6O4/c1-19(11-14-33-13-7-12-30-33)31-21-16-22-24(32-27(35)23-10-6-15-38-23)25(28(36)37-2)34(26(22)29-17-21)18-20-8-4-3-5-9-20/h3-5,7-9,12-13,16-17,19,23,31H,6,10-11,14-15,18H2,1-2H3,(H,32,35)
InChIKeyXIHCFYCQHZURJF-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.08
Rot. Bonds10

About methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161010) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45161010
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Namemethyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CCn3cccn3)cnc2n1Cc1ccccc1
InChIInChI=1S/C28H32N6O4/c1-19(11-14-33-13-7-12-30-33)31-21-16-22-24(32-27(35)23-10-6-15-38-23)25(28(36)37-2)34(26(22)29-17-21)18-20-8-4-3-5-9-20/h3-5,7-9,12-13,16-17,19,23,31H,6,10-11,14-15,18H2,1-2H3,(H,32,35)
InChIKeyXIHCFYCQHZURJF-UHFFFAOYSA-N
XLogP4.08
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161010) is methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)c2cc(NC(C)CCn3cccn3)cnc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XIHCFYCQHZURJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-19(11-14-33-13-7-12-30-33)31-21-16-22-24(32-27(35)23-10-6-15-38-23)25(28(36)37-2)34(26(22)29-17-21)18-20-8-4-3-5-9-20/h3-5,7-9,12-13,16-17,19,23,31H,6,10-11,14-15,18H2,1-2H3,(H,32,35).
What are the key properties of methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(oxolane-2-carbonylamino)-5-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).