(3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid

C24H31F3N4O2 — CID 146502759

About (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid

(3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid (PubChem CID 146502759) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid
• PubChem CID: 146502759
• Molecular Formula: C24H31F3N4O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.24
• IUPAC Name: (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid
• SMILES: C[C@@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)CCCC3)C1
• InChI: InChI=1S/C24H31F3N4O2/c1-23(22(32)33)11-4-12-30(14-23)21-17-5-2-3-6-18(17)28-20-13-19(29-31(20)21)15-7-9-16(10-8-15)24(25,26)27/h13,15-16H,2-12,14H2,1H3,(H,32,33)/t15?,16?,23-/m1/s1
• InChIKey: AGPHNAQRSJNYHH-AZGABAMRSA-N
• XLogP: 5.14
• TPSA: 70.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid (CID 146502759) is (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)CCCC3)C1.

What is the InChIKey of (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?

The InChIKey is AGPHNAQRSJNYHH-AZGABAMRSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-23(22(32)33)11-4-12-30(14-23)21-17-5-2-3-6-18(17)28-20-13-19(29-31(20)21)15-7-9-16(10-8-15)24(25,26)27/h13,15-16H,2-12,14H2,1H3,(H,32,33)/t15?,16?,23-/m1/s1.

What are the key properties of (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid?

(3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-1-[2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146502759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).