tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate

C25H27FN4O2 — CID 141491058

IUPACtert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nnc(N)cc3-c3ccccc3)cc2)CC(F)C1
InChIInChI=1S/C25H27FN4O2/c1-24(2,3)32-23(31)28-25(14-19(26)15-25)18-11-9-17(10-12-18)22-20(13-21(27)29-30-22)16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyQUXFXPQSYNHECO-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate

tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate (PubChem CID 141491058) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate
PubChem CID141491058
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nametert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nnc(N)cc3-c3ccccc3)cc2)CC(F)C1
InChIInChI=1S/C25H27FN4O2/c1-24(2,3)32-23(31)28-25(14-19(26)15-25)18-11-9-17(10-12-18)22-20(13-21(27)29-30-22)16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H2,27,29)(H,28,31)
InChIKeyQUXFXPQSYNHECO-UHFFFAOYSA-N
XLogP5.24
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]cyclopropyl]carbamic acid
CID 121438808
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438748
tert-butyl N-[1-(4-bromophenyl)-3-fluorocyclobutyl]carbamate
CID 58229889
tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]cyclobutyl]carbamate
CID 141491023
tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
CID 66715998
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 141491036
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate
CID 123568507
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate (CID 141491058) is tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nnc(N)cc3-c3ccccc3)cc2)CC(F)C1.
What is the InChIKey of tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate?
The InChIKey is QUXFXPQSYNHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-24(2,3)32-23(31)28-25(14-19(26)15-25)18-11-9-17(10-12-18)22-20(13-21(27)29-30-22)16-7-5-4-6-8-16/h4-13,19H,14-15H2,1-3H3,(H2,27,29)(H,28,31).
What are the key properties of tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate?
tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate has a molecular weight of 434.52 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate is sourced from PubChem (CID 141491058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).