tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

C27H32FN5O4S — CID 176700439

IUPACtert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)n1cc(-c2nnc(-c3ccc(F)cc3OCCOCCNC(=O)OC(C)(C)C)c3sccc23)cn1
InChIInChI=1S/C27H32FN5O4S/c1-17(2)33-16-18(15-30-33)23-21-8-13-38-25(21)24(32-31-23)20-7-6-19(28)14-22(20)36-12-11-35-10-9-29-26(34)37-27(3,4)5/h6-8,13-17H,9-12H2,1-5H3,(H,29,34)
InChIKeyYGQNWGJZOKXDIL-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.86
Rot. Bonds10

About tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700439) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
PubChem CID176700439
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Nametert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)n1cc(-c2nnc(-c3ccc(F)cc3OCCOCCNC(=O)OC(C)(C)C)c3sccc23)cn1
InChIInChI=1S/C27H32FN5O4S/c1-17(2)33-16-18(15-30-33)23-21-8-13-38-25(21)24(32-31-23)20-7-6-19(28)14-22(20)36-12-11-35-10-9-29-26(34)37-27(3,4)5/h6-8,13-17H,9-12H2,1-5H3,(H,29,34)
InChIKeyYGQNWGJZOKXDIL-UHFFFAOYSA-N
XLogP5.86
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]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

tert-butyl N-[2-[2-[5-fluoro-2-[4-[2-(1-methylpyrazol-4-yl)ethynyl]thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700595
2-[4-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]cyclohex-3-en-1-yl]acetic acid
CID 176700279
benzyl 8-[7-[4-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]thieno[2,3-d]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176701330
tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate
CID 176700773
1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176701462
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-1-methylcyclohexane-1-carboxamide
CID 176700496
N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]-2-phenylacetamide
CID 176700914
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
CID 176700554
[(3R)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[5-fluoro-2-[4-(2-prop-2-ynyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700577
5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline
CID 176700660
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176700439) is tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is CC(C)n1cc(-c2nnc(-c3ccc(F)cc3OCCOCCNC(=O)OC(C)(C)C)c3sccc23)cn1.
What is the InChIKey of tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is YGQNWGJZOKXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-17(2)33-16-18(15-30-33)23-21-8-13-38-25(21)24(32-31-23)20-7-6-19(28)14-22(20)36-12-11-35-10-9-29-26(34)37-27(3,4)5/h6-8,13-17H,9-12H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-fluoro-2-[4-(1-propan-2-ylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).