tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H36N6O4S — CID 68996961

About tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68996961) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 68996961
• Molecular Formula: C34H36N6O4S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.25
• IUPAC Name: tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCn1cc(-c2ccnc3c2cc(C2=CCN(C(=O)OC(C)(C)C)CC2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(N)cc2)n1
• InChI: InChI=1S/C34H36N6O4S/c1-5-39-22-29(31(37-39)24-11-13-25(35)14-12-24)27-15-18-36-32-28(27)21-30(40(32)45(42,43)26-9-7-6-8-10-26)23-16-19-38(20-17-23)33(41)44-34(2,3)4/h6-16,18,21-22H,5,17,19-20,35H2,1-4H3
• InChIKey: RMIKTEFLHHRAOO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 125.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68996961) is tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCn1cc(-c2ccnc3c2cc(C2=CCN(C(=O)OC(C)(C)C)CC2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(N)cc2)n1.

What is the InChIKey of tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is RMIKTEFLHHRAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-5-39-22-29(31(37-39)24-11-13-25(35)14-12-24)27-15-18-36-32-28(27)21-30(40(32)45(42,43)26-9-7-6-8-10-26)23-16-19-38(20-17-23)33(41)44-34(2,3)4/h6-16,18,21-22H,5,17,19-20,35H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 624.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-(4-aminophenyl)-1-ethylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68996961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).