4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C51H56F8N12O6S2 — CID 161038375

IUPAC4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1N.CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H23F4N5O3S.C15H14F4N2.C14H19N5O3S/c1-12(2)16-10-15(23)11-17(14-5-7-27-18(9-14)22(24,25)26)20(16)28-21(32)30-35(33,34)19-6-8-31(29-19)13(3)4;1-8(2)11-6-10(16)7-12(14(11)20)9-3-4-21-13(5-9)15(17,18)19;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h5-13H,1-4H3,(H2,28,30,32);3-8H,20H2,1-2H3;5-11H,1-4H3
InChIKeyUAOCKYDLOFNDPG-UHFFFAOYSA-N
MW1149.20 g/mol
LogP9.70
Rot. Bonds12

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 161038375) has the molecular formula C51H56F8N12O6S2 and a molecular weight of 1149.20 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

Compound Name4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
PubChem CID161038375
Molecular FormulaC51H56F8N12O6S2
Molecular Weight1149.20 g/mol
Exact Mass1148.38
IUPAC Name4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1N.CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H23F4N5O3S.C15H14F4N2.C14H19N5O3S/c1-12(2)16-10-15(23)11-17(14-5-7-27-18(9-14)22(24,25)26)20(16)28-21(32)30-35(33,34)19-6-8-31(29-19)13(3)4;1-8(2)11-6-10(16)7-12(14(11)20)9-3-4-21-13(5-9)15(17,18)19;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h5-13H,1-4H3,(H2,28,30,32);3-8H,20H2,1-2H3;5-11H,1-4H3
InChIKeyUAOCKYDLOFNDPG-UHFFFAOYSA-N
XLogP9.70
TPSA239.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.20
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea with MolForge

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Related Compounds

US11472791, Example 103
CID 155688596
1-(4-Fluoro-2,6-dipyridin-3-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509733
1-(4-Fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509737
1-[4-Fluoro-2-[3-[3-[5-fluoro-3-(2-methyl-4-pyridinyl)-2-[(1-propan-2-ylpyrazol-3-yl)sulfonylcarbamoylamino]phenyl]butyl]-1-methylpyrazol-5-yl]-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509745
1-[5-[(Dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea
CID 137509876
1-[4-Fluoro-2-(5-fluoro-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509890
1-(4-Fluoro-2-propan-2-yl-6-pyridin-4-ylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509893
1-[5-[(Dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)urea
CID 137510067
1-[4-Fluoro-2-(6-methyl-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137510087
1-[4-Fluoro-2-(2-methyl-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 147551021
1-[4-Fluoro-2-(4-methyl-3-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 149337911
1-[4-Fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)pyridin-4-yl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 149545565

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 161038375) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.
What is the SMILES notation for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The canonical SMILES for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1N.CC(C)c1cc(F)cc(-c2ccnc(C(F)(F)F)c2)c1NC(=O)NS(=O)(=O)c1ccn(C(C)C)n1.CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.
What is the InChIKey of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The InChIKey is UAOCKYDLOFNDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O3S.C15H14F4N2.C14H19N5O3S/c1-12(2)16-10-15(23)11-17(14-5-7-27-18(9-14)22(24,25)26)20(16)28-21(32)30-35(33,34)19-6-8-31(29-19)13(3)4;1-8(2)11-6-10(16)7-12(14(11)20)9-3-4-21-13(5-9)15(17,18)19;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h5-13H,1-4H3,(H2,28,30,32);3-8H,20H2,1-2H3;5-11H,1-4H3.
What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 1149.20 g/mol, XLogP of 9.70, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]aniline;1-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 161038375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).