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

C21H24F5N5O3S — CID 171772319

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3C)nn2CC2(C)CC(F)(F)C2)ccn1O
InChIInChI=1S/C21H24F5N5O3S/c1-11-6-13(11)16-15(21(24,25)26)17(30(29-16)10-19(2)8-20(22,23)9-19)18(32)28-12-4-5-31(33)14(7-12)35(3,27)34/h4-5,7,11,13,27,33H,6,8-10H2,1-3H3/b28-12+
InChIKeyDVFBWVRATBDZMF-KVSWJAHQSA-N
MW521.51 g/mol
LogP4.28
Rot. Bonds5

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

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171772319) has the molecular formula C21H24F5N5O3S and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171772319
Molecular FormulaC21H24F5N5O3S
Molecular Weight521.51 g/mol
Exact Mass521.15
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3C)nn2CC2(C)CC(F)(F)C2)ccn1O
InChIInChI=1S/C21H24F5N5O3S/c1-11-6-13(11)16-15(21(24,25)26)17(30(29-16)10-19(2)8-20(22,23)9-19)18(32)28-12-4-5-31(33)14(7-12)35(3,27)34/h4-5,7,11,13,27,33H,6,8-10H2,1-3H3/b28-12+
InChIKeyDVFBWVRATBDZMF-KVSWJAHQSA-N
XLogP4.28
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.28
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-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171772319) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-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-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1c/c(=N/C(=O)c2c(C(F)(F)F)c(C3CC3C)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-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DVFBWVRATBDZMF-KVSWJAHQSA-N. The full InChI is InChI=1S/C21H24F5N5O3S/c1-11-6-13(11)16-15(21(24,25)26)17(30(29-16)10-19(2)8-20(22,23)9-19)18(32)28-12-4-5-31(33)14(7-12)35(3,27)34/h4-5,7,11,13,27,33H,6,8-10H2,1-3H3/b28-12+.
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[1-hydroxy-2-(methylsulfonimidoyl)-4-pyridinylidene]-3-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 4.28, 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-(2-methylcyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171772319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).