2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C43H41F2N7O2 — CID 71280669

IUPAC2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC2(C)CC2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C43H41F2N7O2/c1-42(22-23-42)48-40(53)34-28-51(43(29-14-7-4-8-15-29,30-16-9-5-10-17-30)31-18-11-6-12-19-31)39-38(34)47-35(27-46-39)37-33-26-32(54-41(44)45)20-21-36(33)52(49-37)25-13-24-50(2)3/h4-12,14-21,26-28,41H,13,22-25H2,1-3H3,(H,48,53)
InChIKeyFLBZALRPJRLRNK-UHFFFAOYSA-N
MW725.84 g/mol
LogP8.12
Rot. Bonds13

About 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280669) has the molecular formula C43H41F2N7O2 and a molecular weight of 725.84 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280669
Molecular FormulaC43H41F2N7O2
Molecular Weight725.84 g/mol
Exact Mass725.33
IUPAC Name2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC2(C)CC2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C43H41F2N7O2/c1-42(22-23-42)48-40(53)34-28-51(43(29-14-7-4-8-15-29,30-16-9-5-10-17-30)31-18-11-6-12-19-31)39-38(34)47-35(27-46-39)37-33-26-32(54-41(44)45)20-21-36(33)52(49-37)25-13-24-50(2)3/h4-12,14-21,26-28,41H,13,22-25H2,1-3H3,(H,48,53)
InChIKeyFLBZALRPJRLRNK-UHFFFAOYSA-N
XLogP8.12
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 58.12
H-Bond Donors ≤ 51
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-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280669) is 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC2(C)CC2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21.
What is the InChIKey of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FLBZALRPJRLRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F2N7O2/c1-42(22-23-42)48-40(53)34-28-51(43(29-14-7-4-8-15-29,30-16-9-5-10-17-30)31-18-11-6-12-19-31)39-38(34)47-35(27-46-39)37-33-26-32(54-41(44)45)20-21-36(33)52(49-37)25-13-24-50(2)3/h4-12,14-21,26-28,41H,13,22-25H2,1-3H3,(H,48,53).
What are the key properties of 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 725.84 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-N-(1-methylcyclopropyl)-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).