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

C45H44F2N6O4 — CID 71280145

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCC4COC(C)(C)O4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C45H44F2N6O4/c1-43(2,3)50-41(54)35-27-52(45(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31)40-39(35)49-36(26-48-40)38-34-25-32(56-42(46)47)21-22-37(34)53(51-38)24-23-33-28-55-44(4,5)57-33/h6-22,25-27,33,42H,23-24,28H2,1-5H3,(H,50,54)
InChIKeyBJTPHLAESSMFGX-UHFFFAOYSA-N
MW770.88 g/mol
LogP8.96
Rot. Bonds11

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280145) has the molecular formula C45H44F2N6O4 and a molecular weight of 770.88 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280145
Molecular FormulaC45H44F2N6O4
Molecular Weight770.88 g/mol
Exact Mass770.34
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCC4COC(C)(C)O4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C45H44F2N6O4/c1-43(2,3)50-41(54)35-27-52(45(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31)40-39(35)49-36(26-48-40)38-34-25-32(56-42(46)47)21-22-37(34)53(51-38)24-23-33-28-55-44(4,5)57-33/h6-22,25-27,33,42H,23-24,28H2,1-5H3,(H,50,54)
InChIKeyBJTPHLAESSMFGX-UHFFFAOYSA-N
XLogP8.96
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280145) is N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(-c3nn(CCC4COC(C)(C)O4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BJTPHLAESSMFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N6O4/c1-43(2,3)50-41(54)35-27-52(45(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31)40-39(35)49-36(26-48-40)38-34-25-32(56-42(46)47)21-22-37(34)53(51-38)24-23-33-28-55-44(4,5)57-33/h6-22,25-27,33,42H,23-24,28H2,1-5H3,(H,50,54).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 770.88 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).