tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate

C25H23N5O2 — CID 122661653

IUPACtert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate
SMILESCc1ccc2nc(-c3ccccc3)n(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2n1
InChIInChI=1S/C25H23N5O2/c1-16-10-12-20-23(27-16)29(22(28-20)17-8-6-5-7-9-17)19-11-13-21-18(14-19)15-26-30(21)24(31)32-25(2,3)4/h5-15H,1-4H3
InChIKeyIFTSDIRPMCKCHZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate

tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate (PubChem CID 122661653) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate
PubChem CID122661653
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate
SMILESCc1ccc2nc(-c3ccccc3)n(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2n1
InChIInChI=1S/C25H23N5O2/c1-16-10-12-20-23(27-16)29(22(28-20)17-8-6-5-7-9-17)19-11-13-21-18(14-19)15-26-30(21)24(31)32-25(2,3)4/h5-15H,1-4H3
InChIKeyIFTSDIRPMCKCHZ-UHFFFAOYSA-N
XLogP5.53
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate (CID 122661653) is tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate is Cc1ccc2nc(-c3ccccc3)n(-c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c2n1.
What is the InChIKey of tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate?
The InChIKey is IFTSDIRPMCKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-10-12-20-23(27-16)29(22(28-20)17-8-6-5-7-9-17)19-11-13-21-18(14-19)15-26-30(21)24(31)32-25(2,3)4/h5-15H,1-4H3.
What are the key properties of tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate?
tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)indazole-1-carboxylate is sourced from PubChem (CID 122661653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).