N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C49H57F2N7O3Si — CID 71280050

IUPACN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C49H57F2N7O3Si/c1-47(2,3)62(8,9)60-33-48(4,5)54-45(59)39-32-57(49(34-20-13-10-14-21-34,35-22-15-11-16-23-35)36-24-17-12-18-25-36)44-43(39)53-40(31-52-44)42-38-30-37(61-46(50)51)26-27-41(38)58(55-42)29-19-28-56(6)7/h10-18,20-27,30-32,46H,19,28-29,33H2,1-9H3,(H,54,59)
InChIKeyCJCALAUUPJITCD-UHFFFAOYSA-N
MW858.12 g/mol
LogP10.37
Rot. Bonds16

About N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280050) has the molecular formula C49H57F2N7O3Si and a molecular weight of 858.12 g/mol. Its IUPAC name is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280050
Molecular FormulaC49H57F2N7O3Si
Molecular Weight858.12 g/mol
Exact Mass857.43
IUPAC NameN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C49H57F2N7O3Si/c1-47(2,3)62(8,9)60-33-48(4,5)54-45(59)39-32-57(49(34-20-13-10-14-21-34,35-22-15-11-16-23-35)36-24-17-12-18-25-36)44-43(39)53-40(31-52-44)42-38-30-37(61-46(50)51)26-27-41(38)58(55-42)29-19-28-56(6)7/h10-18,20-27,30-32,46H,19,28-29,33H2,1-9H3,(H,54,59)
InChIKeyCJCALAUUPJITCD-UHFFFAOYSA-N
XLogP10.37
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.12
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280050) is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21.
What is the InChIKey of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CJCALAUUPJITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F2N7O3Si/c1-47(2,3)62(8,9)60-33-48(4,5)54-45(59)39-32-57(49(34-20-13-10-14-21-34,35-22-15-11-16-23-35)36-24-17-12-18-25-36)44-43(39)53-40(31-52-44)42-38-30-37(61-46(50)51)26-27-41(38)58(55-42)29-19-28-56(6)7/h10-18,20-27,30-32,46H,19,28-29,33H2,1-9H3,(H,54,59).
What are the key properties of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 858.12 g/mol, XLogP of 10.37, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).