2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C19H14F3N7O3 — CID 150072036

About 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 150072036) has the molecular formula C19H14F3N7O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 150072036
• Molecular Formula: C19H14F3N7O3
• Molecular Weight: 445.36 g/mol
• Exact Mass: 445.11
• IUPAC Name: 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(-c2nn[nH]n2)c1
• InChI: InChI=1S/C19H14F3N7O3/c1-10-9-18(10)16(30)28(11-2-4-13(5-3-11)32-19(20,21)22)17(31)29(18)12-6-7-23-14(8-12)15-24-26-27-25-15/h2-8,10H,9H2,1H3,(H,24,25,26,27)
• InChIKey: DPMKAYRAIYEQOG-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 150072036) is 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC1CC12C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2c1ccnc(-c2nn[nH]n2)c1.

What is the InChIKey of 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is DPMKAYRAIYEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O3/c1-10-9-18(10)16(30)28(11-2-4-13(5-3-11)32-19(20,21)22)17(31)29(18)12-6-7-23-14(8-12)15-24-26-27-25-15/h2-8,10H,9H2,1H3,(H,24,25,26,27).

What are the key properties of 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 445.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 150072036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).