1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone

C21H23F3N6O — CID 135985543

About 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 135985543) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone
• PubChem CID: 135985543
• Molecular Formula: C21H23F3N6O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c[nH]c(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1
• InChI: InChI=1S/C21H23F3N6O/c1-13-11-29(5-6-30(13)19-4-3-17(10-26-19)21(22,23)24)12-16-9-27-28-20(16)18-7-15(8-25-18)14(2)31/h3-4,7-10,13,25H,5-6,11-12H2,1-2H3,(H,27,28)/t13-/m1/s1
• InChIKey: NWNZXFNTXDTIIN-CYBMUJFWSA-N
• XLogP: 3.73
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone (CID 135985543) is 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1.

What is the InChIKey of 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone?

The InChIKey is NWNZXFNTXDTIIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-13-11-29(5-6-30(13)19-4-3-17(10-26-19)21(22,23)24)12-16-9-27-28-20(16)18-7-15(8-25-18)14(2)31/h3-4,7-10,13,25H,5-6,11-12H2,1-2H3,(H,27,28)/t13-/m1/s1.

What are the key properties of 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone?

1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 432.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 135985543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).