tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C24H25N5O3 — CID 66548459

IUPACtert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(=O)c1ccccc1Nc1cc2c(cn1)cc(-c1cnn(C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H25N5O3/c1-15(30)18-8-6-7-9-19(18)27-22-11-21-16(12-25-22)10-20(17-13-26-28(5)14-17)29(21)23(31)32-24(2,3)4/h6-14H,1-5H3,(H,25,27)
InChIKeyZDQLDOXZGOAMJH-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.17
Rot. Bonds4

About tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66548459) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID66548459
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(=O)c1ccccc1Nc1cc2c(cn1)cc(-c1cnn(C)c1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C24H25N5O3/c1-15(30)18-8-6-7-9-19(18)27-22-11-21-16(12-25-22)10-20(17-13-26-28(5)14-17)29(21)23(31)32-24(2,3)4/h6-14H,1-5H3,(H,25,27)
InChIKeyZDQLDOXZGOAMJH-UHFFFAOYSA-N
XLogP5.17
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66548459) is tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is CC(=O)c1ccccc1Nc1cc2c(cn1)cc(-c1cnn(C)c1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is ZDQLDOXZGOAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15(30)18-8-6-7-9-19(18)27-22-11-21-16(12-25-22)10-20(17-13-26-28(5)14-17)29(21)23(31)32-24(2,3)4/h6-14H,1-5H3,(H,25,27).
What are the key properties of tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-acetylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).