4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C21H30F3N5O2 — CID 136760792

About 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 136760792) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
• PubChem CID: 136760792
• Molecular Formula: C21H30F3N5O2
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.24
• IUPAC Name: 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
• SMILES: Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)N(C(C)C)C3)C1)N2
• InChI: InChI=1S/C21H30F3N5O2/c1-12(2)28-11-15(8-19(28)30)20(31)27-6-4-5-14(10-27)16-9-17(21(22,23)24)29-18(25-16)7-13(3)26-29/h7,12,14-17,25H,4-6,8-11H2,1-3H3/t14?,15?,16-,17+/m0/s1
• InChIKey: UCRLGMUCLKRFLE-SJJHQCBESA-N
• XLogP: 2.97
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?

The IUPAC name of 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 136760792) is 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

What is the SMILES notation for 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?

The canonical SMILES for 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)N(C(C)C)C3)C1)N2.

What is the InChIKey of 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?

The InChIKey is UCRLGMUCLKRFLE-SJJHQCBESA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-12(2)28-11-15(8-19(28)30)20(31)27-6-4-5-14(10-27)16-9-17(21(22,23)24)29-18(25-16)7-13(3)26-29/h7,12,14-17,25H,4-6,8-11H2,1-3H3/t14?,15?,16-,17+/m0/s1.

What are the key properties of 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?

4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 441.50 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 136760792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).