tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate

C29H32FN7O3 — CID 134576001

IUPACtert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate
SMILESCCOc1ccc(-n2nc3c(-c4ccc5ncn(CCNC(=O)OC(C)(C)C)c5c4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C29H32FN7O3/c1-7-39-20-9-11-23(21(30)15-20)37-18(3)25-17(2)33-34-26(27(25)35-37)19-8-10-22-24(14-19)36(16-32-22)13-12-31-28(38)40-29(4,5)6/h8-11,14-16H,7,12-13H2,1-6H3,(H,31,38)
InChIKeyUPFINPBEHZIVTE-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate (PubChem CID 134576001) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate
PubChem CID134576001
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Nametert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate
SMILESCCOc1ccc(-n2nc3c(-c4ccc5ncn(CCNC(=O)OC(C)(C)C)c5c4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C29H32FN7O3/c1-7-39-20-9-11-23(21(30)15-20)37-18(3)25-17(2)33-34-26(27(25)35-37)19-8-10-22-24(14-19)36(16-32-22)13-12-31-28(38)40-29(4,5)6/h8-11,14-16H,7,12-13H2,1-6H3,(H,31,38)
InChIKeyUPFINPBEHZIVTE-UHFFFAOYSA-N
XLogP5.51
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 134564208
2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 146939996
2-tert-butyl-3-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 134564157
2,2,2-trifluoro-N-[2-(6-methoxybenzimidazol-1-yl)ethyl]acetamide
CID 18947290
N-[1-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]pyrrolidin-3-yl]-2-pyridin-2-ylacetamide
CID 146402556
ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate
CID 58878844
tert-butyl N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-5-methylimidazol-1-yl]ethyl]carbamate
CID 129052316
[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 139486975
6-ethoxy-1-ethylbenzimidazole
CID 54758751
ethyl 5-[5-amino-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]-4-fluoro-2-methylbenzoate
CID 157022657
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate
CID 86299076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate (CID 134576001) is tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate is CCOc1ccc(-n2nc3c(-c4ccc5ncn(CCNC(=O)OC(C)(C)C)c5c4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate?
The InChIKey is UPFINPBEHZIVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-7-39-20-9-11-23(21(30)15-20)37-18(3)25-17(2)33-34-26(27(25)35-37)19-8-10-22-24(14-19)36(16-32-22)13-12-31-28(38)40-29(4,5)6/h8-11,14-16H,7,12-13H2,1-6H3,(H,31,38).
What are the key properties of tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 134576001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).