tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C24H29FN6O3 — CID 146635746

About tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 146635746) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• PubChem CID: 146635746
• Molecular Formula: C24H29FN6O3
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.23
• IUPAC Name: tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
• SMILES: CC1=NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=C=O)N1C(C)c1ccc(-n2cc(F)cn2)nc1
• InChI: InChI=1S/C24H29FN6O3/c1-16(18-6-7-21(26-12-18)30-14-19(25)13-27-30)31-17(2)28-24(20(31)15-32)8-10-29(11-9-24)22(33)34-23(3,4)5/h6-7,12-14,16H,8-11H2,1-5H3
• InChIKey: KJUXLVLTEYEJGZ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 92.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?

The IUPAC name of tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 146635746) is tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC1=NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=C=O)N1C(C)c1ccc(-n2cc(F)cn2)nc1.

What is the InChIKey of tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?

The InChIKey is KJUXLVLTEYEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-16(18-6-7-21(26-12-18)30-14-19(25)13-27-30)31-17(2)28-24(20(31)15-32)8-10-29(11-9-24)22(33)34-23(3,4)5/h6-7,12-14,16H,8-11H2,1-5H3.

What are the key properties of tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?

tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-(oxomethylidene)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 146635746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).