1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one

C19H18F3N5O4S — CID 55974361

About 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 55974361) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 55974361
• Molecular Formula: C19H18F3N5O4S
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.10
• IUPAC Name: 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
• SMILES: O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C19H18F3N5O4S/c20-19(21,22)13-3-4-16(28)26(11-13)12-17(29)25-6-8-27(9-7-25)32(30,31)15-10-24-18-14(15)2-1-5-23-18/h1-5,10-11H,6-9,12H2,(H,23,24)
• InChIKey: RLZQBVVEUMUEGR-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one (CID 55974361) is 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?

The InChIKey is RLZQBVVEUMUEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4S/c20-19(21,22)13-3-4-16(28)26(11-13)12-17(29)25-6-8-27(9-7-25)32(30,31)15-10-24-18-14(15)2-1-5-23-18/h1-5,10-11H,6-9,12H2,(H,23,24).

What are the key properties of 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one?

1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 469.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55974361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).