1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

C20H17F3N4O4S — CID 175479402

About 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile

1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 175479402) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
• PubChem CID: 175479402
• Molecular Formula: C20H17F3N4O4S
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.09
• IUPAC Name: 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
• SMILES: CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cc2c(cn1)N(C(F)C(F)F)C(=O)OC2
• InChI: InChI=1S/C20H17F3N4O4S/c1-2-32(29,30)15-6-12(20(10-24)3-4-20)7-26-16(15)13-5-11-9-31-19(28)27(14(11)8-25-13)18(23)17(21)22/h5-8,17-18H,2-4,9H2,1H3
• InChIKey: DVXLHAHBFVRYEQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 113.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile (CID 175479402) is 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cc2c(cn1)N(C(F)C(F)F)C(=O)OC2.

What is the InChIKey of 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

The InChIKey is DVXLHAHBFVRYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-2-32(29,30)15-6-12(20(10-24)3-4-20)7-26-16(15)13-5-11-9-31-19(28)27(14(11)8-25-13)18(23)17(21)22/h5-8,17-18H,2-4,9H2,1H3.

What are the key properties of 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile?

1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 466.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175479402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).