2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C44H45F2N7O2 — CID 71280139

IUPAC2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(N)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C44H45F2N7O2/c1-42(2,3)50-40(54)34-28-52(44(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31)39-38(34)49-35(27-48-39)37-33-26-32(55-41(45)46)22-23-36(33)53(51-37)25-15-24-43(4,5)47/h6-14,16-23,26-28,41H,15,24-25,47H2,1-5H3,(H,50,54)
InChIKeyFCAMGZAEDUGMOS-UHFFFAOYSA-N
MW741.89 g/mol
LogP8.94
Rot. Bonds12

About 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280139) has the molecular formula C44H45F2N7O2 and a molecular weight of 741.89 g/mol. Its IUPAC name is 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280139
Molecular FormulaC44H45F2N7O2
Molecular Weight741.89 g/mol
Exact Mass741.36
IUPAC Name2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(N)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C44H45F2N7O2/c1-42(2,3)50-40(54)34-28-52(44(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31)39-38(34)49-35(27-48-39)37-33-26-32(55-41(45)46)22-23-36(33)53(51-37)25-15-24-43(4,5)47/h6-14,16-23,26-28,41H,15,24-25,47H2,1-5H3,(H,50,54)
InChIKeyFCAMGZAEDUGMOS-UHFFFAOYSA-N
XLogP8.94
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280139) is 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(N)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21.
What is the InChIKey of 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FCAMGZAEDUGMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F2N7O2/c1-42(2,3)50-40(54)34-28-52(44(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31)39-38(34)49-35(27-48-39)37-33-26-32(55-41(45)46)22-23-36(33)53(51-37)25-15-24-43(4,5)47/h6-14,16-23,26-28,41H,15,24-25,47H2,1-5H3,(H,50,54).
What are the key properties of 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 741.89 g/mol, XLogP of 8.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).