2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile

C24H21F6N5O2 — CID 175984116

About 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile

2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile (PubChem CID 175984116) has the molecular formula C24H21F6N5O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile
• PubChem CID: 175984116
• Molecular Formula: C24H21F6N5O2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile
• SMILES: N#CC1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C24H21F6N5O2/c25-23(26,27)17-3-1-15(2-4-17)9-35-10-16(8-32-35)19(36)33-11-18(7-31)21(12-33)13-34(14-21)20(37)22(5-6-22)24(28,29)30/h1-4,8,10,18H,5-6,9,11-14H2
• InChIKey: METLXCPDWVWKSQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 82.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile?

The IUPAC name of 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile (CID 175984116) is 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile.

What is the SMILES notation for 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile?

The canonical SMILES for 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile is N#CC1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.

What is the InChIKey of 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile?

The InChIKey is METLXCPDWVWKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O2/c25-23(26,27)17-3-1-15(2-4-17)9-35-10-16(8-32-35)19(36)33-11-18(7-31)21(12-33)13-34(14-21)20(37)22(5-6-22)24(28,29)30/h1-4,8,10,18H,5-6,9,11-14H2.

What are the key properties of 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile?

2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile has a molecular weight of 525.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile is sourced from PubChem (CID 175984116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).