tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate

C28H30Cl2FN5O3 — CID 78045803

About tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 78045803) has the molecular formula C28H30Cl2FN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate
• PubChem CID: 78045803
• Molecular Formula: C28H30Cl2FN5O3
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.17
• IUPAC Name: tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CC(n3cc(-c4cnc5c(c4)OC(c4c(Cl)ccc(F)c4Cl)N5)cn3)C2)C1
• InChI: InChI=1S/C28H30Cl2FN5O3/c1-27(2,3)39-26(37)35-8-4-7-28(15-35)10-18(11-28)36-14-17(13-33-36)16-9-21-24(32-12-16)34-25(38-21)22-19(29)5-6-20(31)23(22)30/h5-6,9,12-14,18,25H,4,7-8,10-11,15H2,1-3H3,(H,32,34)
• InChIKey: GJDOJOLPEACEPR-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate (CID 78045803) is tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC(n3cc(-c4cnc5c(c4)OC(c4c(Cl)ccc(F)c4Cl)N5)cn3)C2)C1.

What is the InChIKey of tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate?

The InChIKey is GJDOJOLPEACEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O3/c1-27(2,3)39-26(37)35-8-4-7-28(15-35)10-18(11-28)36-14-17(13-33-36)16-9-21-24(32-12-16)34-25(38-21)22-19(29)5-6-20(31)23(22)30/h5-6,9,12-14,18,25H,4,7-8,10-11,15H2,1-3H3,(H,32,34).

What are the key properties of tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate?

tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 574.48 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 78045803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).