(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

C17H21F3N4O2 — CID 122643895

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 122643895) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 122643895
• Molecular Formula: C17H21F3N4O2
• Molecular Weight: 370.38 g/mol
• Exact Mass: 370.16
• IUPAC Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
• SMILES: CC1=NC(n2nccc2C2CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC2)=CC1
• InChI: InChI=1S/C17H21F3N4O2/c1-11-3-4-14(22-11)24-13(5-8-21-24)12-6-9-23(10-7-12)15(25)16(2,26)17(18,19)20/h4-5,8,12,26H,3,6-7,9-10H2,1-2H3/t16-/m1/s1
• InChIKey: QJMZFVVWUGWABE-MRXNPFEDSA-N
• XLogP: 2.57
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.38
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 122643895) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is CC1=NC(n2nccc2C2CCN(C(=O)[C@@](C)(O)C(F)(F)F)CC2)=CC1.

What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

The InChIKey is QJMZFVVWUGWABE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-11-3-4-14(22-11)24-13(5-8-21-24)12-6-9-23(10-7-12)15(25)16(2,26)17(18,19)20/h4-5,8,12,26H,3,6-7,9-10H2,1-2H3/t16-/m1/s1.

What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 370.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2-methyl-3H-pyrrol-5-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 122643895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).