tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C30H32FN7O3 — CID 169225502

About tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 169225502) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 169225502
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncnnc1Oc1ccc(F)cc1-c1ccc(C#N)nc1C1CC1)C2
• InChI: InChI=1S/C30H32FN7O3/c1-29(2,3)41-28(39)37-12-10-30(11-13-37)16-38(17-30)26-27(36-34-18-33-26)40-24-9-6-20(31)14-23(24)22-8-7-21(15-32)35-25(22)19-4-5-19/h6-9,14,18-19H,4-5,10-13,16-17H2,1-3H3
• InChIKey: MWYYNJFFVDIXRZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 117.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 169225502) is tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncnnc1Oc1ccc(F)cc1-c1ccc(C#N)nc1C1CC1)C2.

What is the InChIKey of tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is MWYYNJFFVDIXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-29(2,3)41-28(39)37-12-10-30(11-13-37)16-38(17-30)26-27(36-34-18-33-26)40-24-9-6-20(31)14-23(24)22-8-7-21(15-32)35-25(22)19-4-5-19/h6-9,14,18-19H,4-5,10-13,16-17H2,1-3H3.

What are the key properties of tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 557.63 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[2-(6-cyano-2-cyclopropyl-3-pyridinyl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 169225502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).