1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide

C23H26F5N5O3S — CID 171772284

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)ccn1O
InChIInChI=1S/C23H26F5N5O3S/c1-20(10-22(24,25)11-20)12-32-18(19(34)30-14-3-6-33(35)15(7-14)37(2,29)36)16(23(26,27)28)17(31-32)13-8-21(9-13)4-5-21/h3,6-7,13,29,35H,4-5,8-12H2,1-2H3/b30-14+
InChIKeyBCZPPGVSEWMPGN-AMVVHIIESA-N
MW547.55 g/mol
LogP4.81
Rot. Bonds5

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772284) has the molecular formula C23H26F5N5O3S and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772284
Molecular FormulaC23H26F5N5O3S
Molecular Weight547.55 g/mol
Exact Mass547.17
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)ccn1O
InChIInChI=1S/C23H26F5N5O3S/c1-20(10-22(24,25)11-20)12-32-18(19(34)30-14-3-6-33(35)15(7-14)37(2,29)36)16(23(26,27)28)17(31-32)13-8-21(9-13)4-5-21/h3,6-7,13,29,35H,4-5,8-12H2,1-2H3/b30-14+
InChIKeyBCZPPGVSEWMPGN-AMVVHIIESA-N
XLogP4.81
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772284) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)ccn1O.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BCZPPGVSEWMPGN-AMVVHIIESA-N. The full InChI is InChI=1S/C23H26F5N5O3S/c1-20(10-22(24,25)11-20)12-32-18(19(34)30-14-3-6-33(35)15(7-14)37(2,29)36)16(23(26,27)28)17(31-32)13-8-21(9-13)4-5-21/h3,6-7,13,29,35H,4-5,8-12H2,1-2H3/b30-14+.
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).