3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide

C24H30F6N4OS — CID 178058528

IUPAC3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide
SMILESCC(C)C=C(/C=C(/F)C=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=S)C(C)CC1=CN(C(F)F)C1
InChIInChI=1S/C24H30F6N4OS/c1-14(2)6-17(8-18(25)12-35)19-9-20(24(28,29)30)32-34(19)13-23(4,5)31-21(36)15(3)7-16-10-33(11-16)22(26)27/h6,8-10,12,14-15,22H,7,11,13H2,1-5H3,(H,31,36)/b17-6?,18-8+
InChIKeyIVTAFEMROUKUEY-LVSDXMROSA-N
MW536.59 g/mol
LogP6.14
Rot. Bonds11

About 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide

3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide (PubChem CID 178058528) has the molecular formula C24H30F6N4OS and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide
PubChem CID178058528
Molecular FormulaC24H30F6N4OS
Molecular Weight536.59 g/mol
Exact Mass536.20
IUPAC Name3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide
SMILESCC(C)C=C(/C=C(/F)C=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=S)C(C)CC1=CN(C(F)F)C1
InChIInChI=1S/C24H30F6N4OS/c1-14(2)6-17(8-18(25)12-35)19-9-20(24(28,29)30)32-34(19)13-23(4,5)31-21(36)15(3)7-16-10-33(11-16)22(26)27/h6,8-10,12,14-15,22H,7,11,13H2,1-5H3,(H,31,36)/b17-6?,18-8+
InChIKeyIVTAFEMROUKUEY-LVSDXMROSA-N
XLogP6.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide?
The IUPAC name of 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide (CID 178058528) is 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide is CC(C)C=C(/C=C(/F)C=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=S)C(C)CC1=CN(C(F)F)C1.
What is the InChIKey of 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide?
The InChIKey is IVTAFEMROUKUEY-LVSDXMROSA-N. The full InChI is InChI=1S/C24H30F6N4OS/c1-14(2)6-17(8-18(25)12-35)19-9-20(24(28,29)30)32-34(19)13-23(4,5)31-21(36)15(3)7-16-10-33(11-16)22(26)27/h6,8-10,12,14-15,22H,7,11,13H2,1-5H3,(H,31,36)/b17-6?,18-8+.
What are the key properties of 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide?
3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide has a molecular weight of 536.59 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)-2H-azet-3-yl]-N-[1-[5-[(2E)-2-fluoro-6-methyl-1-oxohepta-2,4-dien-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-2-methylpropanethioamide is sourced from PubChem (CID 178058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).