N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C42H40F2N6O4S — CID 71280563

About N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280563) has the molecular formula C42H40F2N6O4S and a molecular weight of 762.88 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71280563
• Molecular Formula: C42H40F2N6O4S
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.28
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C42H40F2N6O4S/c1-41(2,3)47-39(51)33-27-49(42(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30)38-37(33)46-34(26-45-38)36-32-25-31(54-40(43)44)21-22-35(32)50(48-36)23-14-24-55(4,52)53/h5-13,15-22,25-27,40H,14,23-24H2,1-4H3,(H,47,51)
• InChIKey: RFGHJIGIXAEFSU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280563) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is RFGHJIGIXAEFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O4S/c1-41(2,3)47-39(51)33-27-49(42(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30)38-37(33)46-34(26-45-38)36-32-25-31(54-40(43)44)21-22-35(32)50(48-36)23-14-24-55(4,52)53/h5-13,15-22,25-27,40H,14,23-24H2,1-4H3,(H,47,51).

What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 762.88 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).