methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate

C28H30F3N5O3 — CID 54765029

About methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate

methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate (PubChem CID 54765029) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate
• PubChem CID: 54765029
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C2=NOC3(CCN(Cc4cn(C(C)(C)C)nc4-c4ccc(F)c(F)c4F)CC3)C2)nc1
• InChI: InChI=1S/C28H30F3N5O3/c1-27(2,3)36-16-18(25(33-36)19-6-7-20(29)24(31)23(19)30)15-35-11-9-28(10-12-35)13-22(34-39-28)21-8-5-17(14-32-21)26(37)38-4/h5-8,14,16H,9-13,15H2,1-4H3
• InChIKey: QLROMJUTXHETGA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate (CID 54765029) is methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C2=NOC3(CCN(Cc4cn(C(C)(C)C)nc4-c4ccc(F)c(F)c4F)CC3)C2)nc1.

What is the InChIKey of methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate?

The InChIKey is QLROMJUTXHETGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-27(2,3)36-16-18(25(33-36)19-6-7-20(29)24(31)23(19)30)15-35-11-9-28(10-12-35)13-22(34-39-28)21-8-5-17(14-32-21)26(37)38-4/h5-8,14,16H,9-13,15H2,1-4H3.

What are the key properties of methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate?

methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54765029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).