tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H25N5O3 — CID 172796555

IUPACtert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1ccccc1-n1c(C(=O)OC(C)(C)C)cc2ccc(NC(=O)c3ccn(C)n3)nc21
InChIInChI=1S/C24H25N5O3/c1-15-8-6-7-9-18(15)29-19(23(31)32-24(2,3)4)14-16-10-11-20(25-21(16)29)26-22(30)17-12-13-28(5)27-17/h6-14H,1-5H3,(H,25,26,30)
InChIKeyQGXPIUYGTGAZAK-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172796555) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172796555
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1ccccc1-n1c(C(=O)OC(C)(C)C)cc2ccc(NC(=O)c3ccn(C)n3)nc21
InChIInChI=1S/C24H25N5O3/c1-15-8-6-7-9-18(15)29-19(23(31)32-24(2,3)4)14-16-10-11-20(25-21(16)29)26-22(30)17-12-13-28(5)27-17/h6-14H,1-5H3,(H,25,26,30)
InChIKeyQGXPIUYGTGAZAK-UHFFFAOYSA-N
XLogP4.28
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172796555) is tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is Cc1ccccc1-n1c(C(=O)OC(C)(C)C)cc2ccc(NC(=O)c3ccn(C)n3)nc21.
What is the InChIKey of tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QGXPIUYGTGAZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-8-6-7-9-18(15)29-19(23(31)32-24(2,3)4)14-16-10-11-20(25-21(16)29)26-22(30)17-12-13-28(5)27-17/h6-14H,1-5H3,(H,25,26,30).
What are the key properties of tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172796555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).