2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone

C23H22F3N5O3S — CID 158165083

About 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone

2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone (PubChem CID 158165083) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone
• PubChem CID: 158165083
• Molecular Formula: C23H22F3N5O3S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(C)C4)C(N)=N3)c2)c(C(F)F)c1
• InChI: InChI=1S/C23H22F3N5O3S/c1-22(12-35(33,34)23(21(27)30-22)10-31(3)11-23)16-6-13(4-5-17(16)24)7-18(32)19-15(20(25)26)8-14(28-2)9-29-19/h4-6,8-9,20H,7,10-12H2,1,3H3,(H2,27,30)/t22-/m0/s1
• InChIKey: ROBHUEADCBYUKB-QFIPXVFZSA-N
• XLogP: 2.82
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone?

The IUPAC name of 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone (CID 158165083) is 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone?

The canonical SMILES for 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone is [C-]#[N+]c1cnc(C(=O)Cc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(C)C4)C(N)=N3)c2)c(C(F)F)c1.

What is the InChIKey of 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone?

The InChIKey is ROBHUEADCBYUKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-22(12-35(33,34)23(21(27)30-22)10-31(3)11-23)16-6-13(4-5-17(16)24)7-18(32)19-15(20(25)26)8-14(28-2)9-29-19/h4-6,8-9,20H,7,10-12H2,1,3H3,(H2,27,30)/t22-/m0/s1.

What are the key properties of 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone?

2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone has a molecular weight of 505.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-[3-(difluoromethyl)-5-isocyano-2-pyridinyl]ethanone is sourced from PubChem (CID 158165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).