(3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid

C21H21F3N6O4 — CID 68913077

About (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid

(3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 68913077) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 68913077
• Molecular Formula: C21H21F3N6O4
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.16
• IUPAC Name: (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN(C(=O)O)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cn1
• InChI: InChI=1S/C21H21F3N6O4/c1-11-10-28(20(32)33)6-7-29(11)19(31)14-9-26-30-17(21(22,23)24)12(2)16(27-18(14)30)13-4-5-15(34-3)25-8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,32,33)/t11-/m1/s1
• InChIKey: OWEAYXUCQLISQM-LLVKDONJSA-N
• XLogP: 2.95
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid (CID 68913077) is (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid is COc1ccc(-c2nc3c(C(=O)N4CCN(C(=O)O)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cn1.

What is the InChIKey of (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is OWEAYXUCQLISQM-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-11-10-28(20(32)33)6-7-29(11)19(31)14-9-26-30-17(21(22,23)24)12(2)16(27-18(14)30)13-4-5-15(34-3)25-8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,32,33)/t11-/m1/s1.

What are the key properties of (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid?

(3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 478.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-(6-methoxy-3-pyridinyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68913077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).