3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H22F7N4O2S+ — CID 174241428

IUPAC3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCO[n+]1ccc(NC(=O)c2c(C(F)(F)F)c(C(C)(F)F)nn2CC2(C)CC(F)(F)C2)cc1SC
InChIInChI=1S/C20H21F7N4O2S/c1-17(8-19(23,24)9-17)10-30-14(13(20(25,26)27)15(29-30)18(2,21)22)16(32)28-11-5-6-31(33-3)12(7-11)34-4/h5-7H,8-10H2,1-4H3/p+1
InChIKeyDLBOQVFOUIBXRX-UHFFFAOYSA-O
MW515.48 g/mol
LogP4.77
Rot. Bonds7

About 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174241428) has the molecular formula C20H22F7N4O2S+ and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174241428
Molecular FormulaC20H22F7N4O2S+
Molecular Weight515.48 g/mol
Exact Mass515.13
IUPAC Name3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCO[n+]1ccc(NC(=O)c2c(C(F)(F)F)c(C(C)(F)F)nn2CC2(C)CC(F)(F)C2)cc1SC
InChIInChI=1S/C20H21F7N4O2S/c1-17(8-19(23,24)9-17)10-30-14(13(20(25,26)27)15(29-30)18(2,21)22)16(32)28-11-5-6-31(33-3)12(7-11)34-4/h5-7H,8-10H2,1-4H3/p+1
InChIKeyDLBOQVFOUIBXRX-UHFFFAOYSA-O
XLogP4.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 174241428) is 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CO[n+]1ccc(NC(=O)c2c(C(F)(F)F)c(C(C)(F)F)nn2CC2(C)CC(F)(F)C2)cc1SC.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DLBOQVFOUIBXRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F7N4O2S/c1-17(8-19(23,24)9-17)10-30-14(13(20(25,26)27)15(29-30)18(2,21)22)16(32)28-11-5-6-31(33-3)12(7-11)34-4/h5-7H,8-10H2,1-4H3/p+1.
What are the key properties of 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 515.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174241428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).