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

C23H27F5N5O3S+ — CID 174241387

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)cc[n+]1O
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/p+1
InChIKeyBCZPPGVSEWMPGN-UHFFFAOYSA-O
MW548.56 g/mol
LogP4.81
Rot. Bonds6

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

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174241387) has the molecular formula C23H27F5N5O3S+ and a molecular weight of 548.56 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-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)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174241387
Molecular FormulaC23H27F5N5O3S+
Molecular Weight548.56 g/mol
Exact Mass548.17
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)cc[n+]1O
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/p+1
InChIKeyBCZPPGVSEWMPGN-UHFFFAOYSA-O
XLogP4.81
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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)pyridin-1-ium-4-yl]-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)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 174241387) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-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)pyridin-1-ium-4-yl]-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)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC4(CC4)C3)nn2CC2(C)CC(F)(F)C2)cc[n+]1O.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BCZPPGVSEWMPGN-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 548.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)pyridin-1-ium-4-yl]-3-spiro[2.3]hexan-5-yl-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174241387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).