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

C38H32F2N6O2 — CID 71279313

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C38H32F2N6O2/c1-37(2,3)43-35(47)29-23-46(38(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26)34-33(29)42-31(22-41-34)32-28-21-27(48-36(39)40)19-20-30(28)44-45-32/h4-23,36H,1-3H3,(H,43,47)(H,44,45)
InChIKeyAPSDQPSXXOKCDY-UHFFFAOYSA-N
MW642.71 g/mol
LogP7.94
Rot. Bonds8

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

N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279313) has the molecular formula C38H32F2N6O2 and a molecular weight of 642.71 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279313
Molecular FormulaC38H32F2N6O2
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C38H32F2N6O2/c1-37(2,3)43-35(47)29-23-46(38(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26)34-33(29)42-31(22-41-34)32-28-21-27(48-36(39)40)19-20-30(28)44-45-32/h4-23,36H,1-3H3,(H,43,47)(H,44,45)
InChIKeyAPSDQPSXXOKCDY-UHFFFAOYSA-N
XLogP7.94
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-oxobutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280886
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-methylsulfonylpropyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280563
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279608
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-3-carboxamide
CID 71286158
N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280481
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279997
N-tert-butyl-2-[5-(difluoromethoxy)-1-[3-(3-hydroxyazetidin-1-yl)propyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280909
methyl 2-[5-(4-amino-4-methylpentoxy)-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-[1-methyl-5-(4-methyl-4-nitropentoxy)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 159745802
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280346
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-5-methyl-2-(6-methyl-1H-indazol-3-yl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71289248
N-tert-butyl-2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279513
2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 158232302

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279313) is N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is APSDQPSXXOKCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N6O2/c1-37(2,3)43-35(47)29-23-46(38(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26)34-33(29)42-31(22-41-34)32-28-21-27(48-36(39)40)19-20-30(28)44-45-32/h4-23,36H,1-3H3,(H,43,47)(H,44,45).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 642.71 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(difluoromethoxy)-1H-indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).