tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C28H35FN6O4 — CID 146635624

About tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 146635624) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 146635624
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• SMILES: CCCN1C(=C=O)CN(C(C)c2ccc(-n3cc(F)cn3)nc2)C(=C=O)C12CCN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C28H35FN6O4/c1-6-11-34-23(18-36)17-33(20(2)21-7-8-25(30-14-21)35-16-22(29)15-31-35)24(19-37)28(34)9-12-32(13-10-28)26(38)39-27(3,4)5/h7-8,14-16,20H,6,9-13,17H2,1-5H3
• InChIKey: YFKAWNFXLIAYKP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 100.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 146635624) is tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CCCN1C(=C=O)CN(C(C)c2ccc(-n3cc(F)cn3)nc2)C(=C=O)C12CCN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is YFKAWNFXLIAYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-6-11-34-23(18-36)17-33(20(2)21-7-8-25(30-14-21)35-16-22(29)15-31-35)24(19-37)28(34)9-12-32(13-10-28)26(38)39-27(3,4)5/h7-8,14-16,20H,6,9-13,17H2,1-5H3.

What are the key properties of tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?

tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,5-bis(oxomethylidene)-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 146635624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).