tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C23H28ClFN4O2 — CID 137408820

IUPACtert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNc1ccc(-c2cc(F)ccc2Cl)nn1
InChIInChI=1S/C23H28ClFN4O2/c1-22(2,3)31-21(30)29-10-8-23(9-11-29)13-15(23)14-26-20-7-6-19(27-28-20)17-12-16(25)4-5-18(17)24/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,26,28)
InChIKeyPTRFXCJANNXWMU-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 137408820) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID137408820
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNc1ccc(-c2cc(F)ccc2Cl)nn1
InChIInChI=1S/C23H28ClFN4O2/c1-22(2,3)31-21(30)29-10-8-23(9-11-29)13-15(23)14-26-20-7-6-19(27-28-20)17-12-16(25)4-5-18(17)24/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,26,28)
InChIKeyPTRFXCJANNXWMU-UHFFFAOYSA-N
XLogP5.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 166834739
2-[2-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]ethyl]-6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octane
CID 163621656
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl (2R)-2-[[6-(2,2,2-trifluoroethylamino)-2-pyridinyl]oxymethyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 155716658
tert-butyl (1R)-1-amino-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530623
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 71715127
tert-butyl (2S)-2-[(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121499158
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 137408820) is tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNc1ccc(-c2cc(F)ccc2Cl)nn1.
What is the InChIKey of tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is PTRFXCJANNXWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c1-22(2,3)31-21(30)29-10-8-23(9-11-29)13-15(23)14-26-20-7-6-19(27-28-20)17-12-16(25)4-5-18(17)24/h4-7,12,15H,8-11,13-14H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 446.95 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 137408820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).