tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate

C27H32FN7O2 — CID 139323915

IUPACtert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate
SMILESCC(CNc1ccc(-c2ccc3[nH]nc(NCCNC(=O)OC(C)(C)C)c3c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN7O2/c1-17(18-5-8-20(28)9-6-18)16-31-24-12-11-22(32-34-24)19-7-10-23-21(15-19)25(35-33-23)29-13-14-30-26(36)37-27(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,30,36)(H,31,34)(H2,29,33,35)
InChIKeyPZUSOXGKKNSVGX-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.31
Rot. Bonds9

About tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate (PubChem CID 139323915) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate
PubChem CID139323915
Molecular FormulaC27H32FN7O2
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Nametert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate
SMILESCC(CNc1ccc(-c2ccc3[nH]nc(NCCNC(=O)OC(C)(C)C)c3c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN7O2/c1-17(18-5-8-20(28)9-6-18)16-31-24-12-11-22(32-34-24)19-7-10-23-21(15-19)25(35-33-23)29-13-14-30-26(36)37-27(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,30,36)(H,31,34)(H2,29,33,35)
InChIKeyPZUSOXGKKNSVGX-UHFFFAOYSA-N
XLogP5.31
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-2H-indazol-3-yl]methanol
CID 139323753
3-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-N-(2-hydroxyethyl)benzamide
CID 139323789
[2-[1-[[6-(3-amino-1H-indazol-5-yl)pyridazin-3-yl]amino]propan-2-yl]phenyl]methanol
CID 139323954
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141
tert-butyl N-[2-[2-[[3-[(2,6-dichloropyrimidin-4-yl)amino]-1H-indazol-5-yl]methyl]-4-fluorophenoxy]propyl]carbamate
CID 167442213
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 142425937
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[2-[[6-(methylcarbamoyl)pyridazin-3-yl]amino]ethyl]carbamate
CID 115669050
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate
CID 22480139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate (CID 139323915) is tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate is CC(CNc1ccc(-c2ccc3[nH]nc(NCCNC(=O)OC(C)(C)C)c3c2)nn1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
The InChIKey is PZUSOXGKKNSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-17(18-5-8-20(28)9-6-18)16-31-24-12-11-22(32-34-24)19-7-10-23-21(15-19)25(35-33-23)29-13-14-30-26(36)37-27(2,3)4/h5-12,15,17H,13-14,16H2,1-4H3,(H,30,36)(H,31,34)(H2,29,33,35).
What are the key properties of tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate has a molecular weight of 505.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-1H-indazol-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 139323915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).