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

C42H40F2N6O3 — CID 71280582

IUPACN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C42H40F2N6O3/c1-27(51)22-23-50-35-21-20-31(53-40(43)44)24-32(35)36(48-50)34-25-45-38-37(46-34)33(39(52)47-41(2,3)4)26-49(38)42(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-21,24-27,40,51H,22-23H2,1-4H3,(H,47,52)
InChIKeyNPXMUBXYFXZANC-UHFFFAOYSA-N
MW714.82 g/mol
LogP8.19
Rot. Bonds11

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

N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280582) has the molecular formula C42H40F2N6O3 and a molecular weight of 714.82 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280582
Molecular FormulaC42H40F2N6O3
Molecular Weight714.82 g/mol
Exact Mass714.31
IUPAC NameN-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C42H40F2N6O3/c1-27(51)22-23-50-35-21-20-31(53-40(43)44)24-32(35)36(48-50)34-25-45-38-37(46-34)33(39(52)47-41(2,3)4)26-49(38)42(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-21,24-27,40,51H,22-23H2,1-4H3,(H,47,52)
InChIKeyNPXMUBXYFXZANC-UHFFFAOYSA-N
XLogP8.19
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280582) is N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC(F)F)ccc21.
What is the InChIKey of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NPXMUBXYFXZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O3/c1-27(51)22-23-50-35-21-20-31(53-40(43)44)24-32(35)36(48-50)34-25-45-38-37(46-34)33(39(52)47-41(2,3)4)26-49(38)42(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-21,24-27,40,51H,22-23H2,1-4H3,(H,47,52).
What are the key properties of N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 714.82 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(difluoromethoxy)-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).