tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H31FN4O4S — CID 118897275

About tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118897275) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118897275
• Molecular Formula: C30H31FN4O4S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.21
• IUPAC Name: tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc3c(-c4cc(N)ccc4F)ccnc32)cc1
• InChI: InChI=1S/C30H31FN4O4S/c1-19-5-8-22(9-6-19)40(37,38)35-27(20-12-15-34(16-13-20)29(36)39-30(2,3)4)18-25-23(11-14-33-28(25)35)24-17-21(32)7-10-26(24)31/h5-12,14,17-18H,13,15-16,32H2,1-4H3
• InChIKey: YICPPGWWHWGKDC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 107.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118897275) is tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc3c(-c4cc(N)ccc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is YICPPGWWHWGKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-19-5-8-22(9-6-19)40(37,38)35-27(20-12-15-34(16-13-20)29(36)39-30(2,3)4)18-25-23(11-14-33-28(25)35)24-17-21(32)7-10-26(24)31/h5-12,14,17-18H,13,15-16,32H2,1-4H3.

What are the key properties of tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118897275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).