3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid

C31H38F3N3O3 — CID 154015822

About 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid

3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 154015822) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 154015822
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)cc(NC2C(c3ccccc3)N(C(=O)C3CCC4(CC3)CC4)C(C(=O)O)C2C(C)(C)C)n1
• InChI: InChI=1S/C31H38F3N3O3/c1-18-16-21(31(32,33)34)17-22(35-18)36-24-23(29(2,3)4)26(28(39)40)37(25(24)19-8-6-5-7-9-19)27(38)20-10-12-30(13-11-20)14-15-30/h5-9,16-17,20,23-26H,10-15H2,1-4H3,(H,35,36)(H,39,40)
• InChIKey: IQSBVZXQICAXTL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid (CID 154015822) is 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)cc(NC2C(c3ccccc3)N(C(=O)C3CCC4(CC3)CC4)C(C(=O)O)C2C(C)(C)C)n1.

What is the InChIKey of 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is IQSBVZXQICAXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-18-16-21(31(32,33)34)17-22(35-18)36-24-23(29(2,3)4)26(28(39)40)37(25(24)19-8-6-5-7-9-19)27(38)20-10-12-30(13-11-20)14-15-30/h5-9,16-17,20,23-26H,10-15H2,1-4H3,(H,35,36)(H,39,40).

What are the key properties of 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid?

3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 557.66 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).