tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate

C25H31F2N5O3S — CID 143370581

IUPACtert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NSC(C)(F)OF)cc4)C3)ccc21
InChIInChI=1S/C25H31F2N5O3S/c1-24(2,3)34-23(33)32-22-12-9-19(14-17(22)15-28-32)29-20-6-5-13-31(16-20)21-10-7-18(8-11-21)30-36-25(4,26)35-27/h7-12,14-15,20,29-30H,5-6,13,16H2,1-4H3
InChIKeyHLUSKUFPKJTRAX-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate (PubChem CID 143370581) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
PubChem CID143370581
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC Nametert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NSC(C)(F)OF)cc4)C3)ccc21
InChIInChI=1S/C25H31F2N5O3S/c1-24(2,3)34-23(33)32-22-12-9-19(14-17(22)15-28-32)29-20-6-5-13-31(16-20)21-10-7-18(8-11-21)30-36-25(4,26)35-27/h7-12,14-15,20,29-30H,5-6,13,16H2,1-4H3
InChIKeyHLUSKUFPKJTRAX-UHFFFAOYSA-N
XLogP6.50
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
CID 143370372
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105
CID 87898542
CID 87898542
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 5-[2-[2-[2-[(3-hydroxycyclopentyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate
CID 162683456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate (CID 143370581) is tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(NC3CCCN(c4ccc(NSC(C)(F)OF)cc4)C3)ccc21.
What is the InChIKey of tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
The InChIKey is HLUSKUFPKJTRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-24(2,3)34-23(33)32-22-12-9-19(14-17(22)15-28-32)29-20-6-5-13-31(16-20)21-10-7-18(8-11-21)30-36-25(4,26)35-27/h7-12,14-15,20,29-30H,5-6,13,16H2,1-4H3.
What are the key properties of tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate?
tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 143370581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).