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

C42H38F2N6O3 — CID 71280886

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280886) has the molecular formula C42H38F2N6O3 and a molecular weight of 712.80 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71280886
• Molecular Formula: C42H38F2N6O3
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.30
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(=O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
• InChI: InChI=1S/C42H38F2N6O3/c1-27(51)22-23-50-35-21-20-31(53-40(43)44)24-32(35)36(48-50)34-25-45-38-37(46-34)33(39(52)47-41(2,3)4)26-49(38)42(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-21,24-26,40H,22-23H2,1-4H3,(H,47,52)
• InChIKey: FAHZWVJNROBCBZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280886) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)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-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(=O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21.

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

The InChIKey is FAHZWVJNROBCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N6O3/c1-27(51)22-23-50-35-21-20-31(53-40(43)44)24-32(35)36(48-50)34-25-45-38-37(46-34)33(39(52)47-41(2,3)4)26-49(38)42(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-21,24-26,40H,22-23H2,1-4H3,(H,47,52).

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 712.80 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).