tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate

C25H30F2N4O3 — CID 91468439

IUPACtert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate
SMILESCC(C)Cn1ncc2cc(C(=NOCCNC(=O)OC(C)(C)C)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H30F2N4O3/c1-16(2)15-31-22-9-6-17(12-18(22)14-29-31)23(20-8-7-19(26)13-21(20)27)30-33-11-10-28-24(32)34-25(3,4)5/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,32)
InChIKeyCXWBLNGJHJZRJH-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.26
Rot. Bonds8

About tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate

tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate (PubChem CID 91468439) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate
PubChem CID91468439
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate
SMILESCC(C)Cn1ncc2cc(C(=NOCCNC(=O)OC(C)(C)C)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C25H30F2N4O3/c1-16(2)15-31-22-9-6-17(12-18(22)14-29-31)23(20-8-7-19(26)13-21(20)27)30-33-11-10-28-24(32)34-25(3,4)5/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,32)
InChIKeyCXWBLNGJHJZRJH-UHFFFAOYSA-N
XLogP5.26
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxylic acid
CID 57418763
5-(4-fluorophenoxy)-1-(2-methylpropyl)-N-(2-pyrrolidin-1-ylethyl)indazole-6-carboxamide
CID 57484107
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
2-[[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carbonyl]amino]-2-methyl-4-pyrrolidin-1-ylbutanoic acid
CID 69328939
2-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 110495256
tert-butyl 4-[4-[5-[(Z)-1-(4-fluoro-2-methylphenyl)but-1-enyl]indazol-1-yl]but-1-en-2-yl]piperazine-1-carboxylate
CID 144923885
tert-butyl N-[2-[1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]ethyl]carbamate
CID 123697961
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate
CID 139538291
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171735386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate (CID 91468439) is tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate is CC(C)Cn1ncc2cc(C(=NOCCNC(=O)OC(C)(C)C)c3ccc(F)cc3F)ccc21.
What is the InChIKey of tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate?
The InChIKey is CXWBLNGJHJZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-16(2)15-31-22-9-6-17(12-18(22)14-29-31)23(20-8-7-19(26)13-21(20)27)30-33-11-10-28-24(32)34-25(3,4)5/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate?
tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate has a molecular weight of 472.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2,4-difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methylidene]amino]oxyethyl]carbamate is sourced from PubChem (CID 91468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).