methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate

C29H27N5O3 — CID 162185044

IUPACmethyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C(c3ccccn3)C3CCC3)c3ncc(-c4c(C)noc4C)cc23)ccn1
InChIInChI=1S/C29H27N5O3/c1-17-26(18(2)37-33-17)21-13-22-23(20-10-12-31-25(14-20)29(35)36-3)16-34(28(22)32-15-21)27(19-7-6-8-19)24-9-4-5-11-30-24/h4-5,9-16,19,27H,6-8H2,1-3H3
InChIKeyZPNWMYFQSILCBD-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.94
Rot. Bonds6

About methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate

methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate (PubChem CID 162185044) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate
PubChem CID162185044
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C(c3ccccn3)C3CCC3)c3ncc(-c4c(C)noc4C)cc23)ccn1
InChIInChI=1S/C29H27N5O3/c1-17-26(18(2)37-33-17)21-13-22-23(20-10-12-31-25(14-20)29(35)36-3)16-34(28(22)32-15-21)27(19-7-6-8-19)24-9-4-5-11-30-24/h4-5,9-16,19,27H,6-8H2,1-3H3
InChIKeyZPNWMYFQSILCBD-UHFFFAOYSA-N
XLogP5.94
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate (CID 162185044) is methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cn(C(c3ccccn3)C3CCC3)c3ncc(-c4c(C)noc4C)cc23)ccn1.
What is the InChIKey of methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate?
The InChIKey is ZPNWMYFQSILCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-17-26(18(2)37-33-17)21-13-22-23(20-10-12-31-25(14-20)29(35)36-3)16-34(28(22)32-15-21)27(19-7-6-8-19)24-9-4-5-11-30-24/h4-5,9-16,19,27H,6-8H2,1-3H3.
What are the key properties of methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate?
methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 162185044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).