tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine

C54H58F2N12O7 — CID 158983314

IUPACtert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nnc3ccc(-c4c(-c5ccc(F)cc5)nc5occn45)cn23)C1.NNc1ccc(-c2c(-c3ccc(F)cc3)nc3occn23)cn1
InChIInChI=1S/C27H27FN6O3.C16H12FN5O.C11H19NO3/c1-27(2,3)37-26(35)32-12-4-5-19(15-32)24-31-30-21-11-8-18(16-34(21)24)23-22(17-6-9-20(28)10-7-17)29-25-33(23)13-14-36-25;17-12-4-1-10(2-5-12)14-15(22-7-8-23-16(22)20-14)11-3-6-13(21-18)19-9-11;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3;1-9H,18H2,(H,19,21);8-9H,4-7H2,1-3H3
InChIKeyJPGNFHOMFKSEQH-UHFFFAOYSA-N
MW1025.13 g/mol
LogP10.47
Rot. Bonds7

About tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine

tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine (PubChem CID 158983314) has the molecular formula C54H58F2N12O7 and a molecular weight of 1025.13 g/mol. Its IUPAC name is tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine.

Molecular Properties

Compound Nametert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine
PubChem CID158983314
Molecular FormulaC54H58F2N12O7
Molecular Weight1025.13 g/mol
Exact Mass1024.45
IUPAC Nametert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nnc3ccc(-c4c(-c5ccc(F)cc5)nc5occn45)cn23)C1.NNc1ccc(-c2c(-c3ccc(F)cc3)nc3occn23)cn1
InChIInChI=1S/C27H27FN6O3.C16H12FN5O.C11H19NO3/c1-27(2,3)37-26(35)32-12-4-5-19(15-32)24-31-30-21-11-8-18(16-34(21)24)23-22(17-6-9-20(28)10-7-17)29-25-33(23)13-14-36-25;17-12-4-1-10(2-5-12)14-15(22-7-8-23-16(22)20-14)11-3-6-13(21-18)19-9-11;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3;1-9H,18H2,(H,19,21);8-9H,4-7H2,1-3H3
InChIKeyJPGNFHOMFKSEQH-UHFFFAOYSA-N
XLogP10.47
TPSA218.16 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.13
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine?
The IUPAC name of tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine (CID 158983314) is tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine.
What is the SMILES notation for tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine?
The canonical SMILES for tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine is CC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nnc3ccc(-c4c(-c5ccc(F)cc5)nc5occn45)cn23)C1.NNc1ccc(-c2c(-c3ccc(F)cc3)nc3occn23)cn1.
What is the InChIKey of tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine?
The InChIKey is JPGNFHOMFKSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3.C16H12FN5O.C11H19NO3/c1-27(2,3)37-26(35)32-12-4-5-19(15-32)24-31-30-21-11-8-18(16-34(21)24)23-22(17-6-9-20(28)10-7-17)29-25-33(23)13-14-36-25;17-12-4-1-10(2-5-12)14-15(22-7-8-23-16(22)20-14)11-3-6-13(21-18)19-9-11;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h6-11,13-14,16,19H,4-5,12,15H2,1-3H3;1-9H,18H2,(H,19,21);8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine?
tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine has a molecular weight of 1025.13 g/mol, XLogP of 10.47, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-2-pyridinyl]hydrazine is sourced from PubChem (CID 158983314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).