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

C65H66F4N12O6 — CID 158066857

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158066857) has the molecular formula C65H66F4N12O6 and a molecular weight of 1187.31 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 158066857
• Molecular Formula: C65H66F4N12O6
• Molecular Weight: 1187.31 g/mol
• Exact Mass: 1186.52
• IUPAC Name: N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(O)CCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21.CC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
• InChI: InChI=1S/C42H40F2N6O3.C23H26F2N6O3/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;1-12(32)7-8-31-17-6-5-13(34-22(24)25)9-14(17)18(30-31)16-11-27-20-19(28-16)15(10-26-20)21(33)29-23(2,3)4/h5-21,24-27,40,51H,22-23H2,1-4H3,(H,47,52);5-6,9-12,22,32H,7-8H2,1-4H3,(H,26,27)(H,29,33)
• InChIKey: FLIIZYYTKLNXPC-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 225.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.31
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158066857) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)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-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(O)CCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21.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-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is FLIIZYYTKLNXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O3.C23H26F2N6O3/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;1-12(32)7-8-31-17-6-5-13(34-22(24)25)9-14(17)18(30-31)16-11-27-20-19(28-16)15(10-26-20)21(33)29-23(2,3)4/h5-21,24-27,40,51H,22-23H2,1-4H3,(H,47,52);5-6,9-12,22,32H,7-8H2,1-4H3,(H,26,27)(H,29,33).

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 1187.31 g/mol, XLogP of 12.06, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158066857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).