tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide

C31H37F2N9O4 — CID 172942035

IUPACtert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide
SMILESCCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12.CCc1nn(/C(N)=N\O)c2cc(F)ccc12
InChIInChI=1S/C21H26FN5O3.C10H11FN4O/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4;1-2-8-7-4-3-6(11)5-9(7)15(13-8)10(12)14-16/h6-7,12-13H,5,8-11H2,1-4H3;3-5,16H,2H2,1H3,(H2,12,14)
InChIKeyCWEQGLOVVHQJST-UHFFFAOYSA-N
MW637.69 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide

tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide (PubChem CID 172942035) has the molecular formula C31H37F2N9O4 and a molecular weight of 637.69 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide
PubChem CID172942035
Molecular FormulaC31H37F2N9O4
Molecular Weight637.69 g/mol
Exact Mass637.29
IUPAC Nametert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide
SMILESCCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12.CCc1nn(/C(N)=N\O)c2cc(F)ccc12
InChIInChI=1S/C21H26FN5O3.C10H11FN4O/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4;1-2-8-7-4-3-6(11)5-9(7)15(13-8)10(12)14-16/h6-7,12-13H,5,8-11H2,1-4H3;3-5,16H,2H2,1H3,(H2,12,14)
InChIKeyCWEQGLOVVHQJST-UHFFFAOYSA-N
XLogP5.51
TPSA162.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(3-methylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142719047
5-(azetidin-3-yl)-3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazole;methyl 4-[3-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid;hydrochloride
CID 161437506
tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142718934
tert-butyl 4-[4-[3-[7-fluoro-3-(2-hydroxypropan-2-yl)indazol-1-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate;1-[4-[4-[3-[7-fluoro-3-(2-hydroxypropan-2-yl)indazol-1-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidin-1-yl]-2-hydroxyethanone;2-oxopropyl 4-[4-[3-[7-fluoro-3-(2-hydroxypropan-2-yl)indazol-1-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 157386605
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142520820
tert-butyl 3-[3-(3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 142719018
tert-butyl 4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate;1-O-tert-butyl 4-O-ethyl piperidine-1,4-dicarboxylate;N'-hydroxycyclopropanecarboximidamide
CID 159134914
tert-butyl 4-[3-(1-methylimidazo[1,5-a]pyridin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142337967
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 3-[2-(3-ethyl-5-fluoroindazol-1-yl)ethyl]piperidine-1-carboxylate
CID 123931792
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide?
The IUPAC name of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide (CID 172942035) is tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide.
What is the SMILES notation for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide?
The canonical SMILES for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide is CCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12.CCc1nn(/C(N)=N\O)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide?
The InChIKey is CWEQGLOVVHQJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3.C10H11FN4O/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4;1-2-8-7-4-3-6(11)5-9(7)15(13-8)10(12)14-16/h6-7,12-13H,5,8-11H2,1-4H3;3-5,16H,2H2,1H3,(H2,12,14).
What are the key properties of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide?
tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide has a molecular weight of 637.69 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-ethyl-6-fluoro-N'-hydroxyindazole-1-carboximidamide is sourced from PubChem (CID 172942035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).