5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide

C45H52Cl2F2IN12O6S- — CID 157310928

IUPAC5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide
SMILESC.CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1NC(=O)C1CC1.Cc1cc(F)c(C(=O)O)cc1NC(=O)C1CC1.O=S(Cl)Cl.[I-]
InChIInChI=1S/C22H23FN6O2.C12H12FNO3.C10H13N5.CH4.Cl2OS.HI/c1-12(2)29-11-24-28-20(29)17-5-4-6-19(25-17)27-22(31)15-10-18(13(3)9-16(15)23)26-21(30)14-7-8-14;1-6-4-9(13)8(12(16)17)5-10(6)14-11(15)7-2-3-7;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;1-4(2)3;/h4-6,9-12,14H,7-8H2,1-3H3,(H,26,30)(H,25,27,31);4-5,7H,2-3H2,1H3,(H,14,15)(H,16,17);3-7H,1-2H3,(H2,11,13);1H4;;1H/p-1
InChIKeyXGICAZJPDCVNOT-UHFFFAOYSA-M
MW1124.86 g/mol
LogP6.34
Rot. Bonds11

About 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide

5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide (PubChem CID 157310928) has the molecular formula C45H52Cl2F2IN12O6S- and a molecular weight of 1124.86 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide
PubChem CID157310928
Molecular FormulaC45H52Cl2F2IN12O6S-
Molecular Weight1124.86 g/mol
Exact Mass1123.22
IUPAC Name5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide
SMILESC.CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1NC(=O)C1CC1.Cc1cc(F)c(C(=O)O)cc1NC(=O)C1CC1.O=S(Cl)Cl.[I-]
InChIInChI=1S/C22H23FN6O2.C12H12FNO3.C10H13N5.CH4.Cl2OS.HI/c1-12(2)29-11-24-28-20(29)17-5-4-6-19(25-17)27-22(31)15-10-18(13(3)9-16(15)23)26-21(30)14-7-8-14;1-6-4-9(13)8(12(16)17)5-10(6)14-11(15)7-2-3-7;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;1-4(2)3;/h4-6,9-12,14H,7-8H2,1-3H3,(H,26,30)(H,25,27,31);4-5,7H,2-3H2,1H3,(H,14,15)(H,16,17);3-7H,1-2H3,(H2,11,13);1H4;;1H/p-1
InChIKeyXGICAZJPDCVNOT-UHFFFAOYSA-M
XLogP6.34
TPSA254.89 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.86
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide with MolForge

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Related Compounds

US11345676, Example 27
CID 135348133
US10683279, Example 33a
CID 135376041
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013369
4-[2-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013426
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439
4-[4-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551048
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 162752247
4-[[4-Fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoic acid
CID 135347689
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-(1-hydroxypropan-2-yl)tetrazol-5-yl]-2-pyridinyl]benzamide
CID 135376044
2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 159924218

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide (CID 157310928) is 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide is C.CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1NC(=O)C1CC1.Cc1cc(F)c(C(=O)O)cc1NC(=O)C1CC1.O=S(Cl)Cl.[I-].
What is the InChIKey of 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide?
The InChIKey is XGICAZJPDCVNOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23FN6O2.C12H12FNO3.C10H13N5.CH4.Cl2OS.HI/c1-12(2)29-11-24-28-20(29)17-5-4-6-19(25-17)27-22(31)15-10-18(13(3)9-16(15)23)26-21(30)14-7-8-14;1-6-4-9(13)8(12(16)17)5-10(6)14-11(15)7-2-3-7;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;1-4(2)3;/h4-6,9-12,14H,7-8H2,1-3H3,(H,26,30)(H,25,27,31);4-5,7H,2-3H2,1H3,(H,14,15)(H,16,17);3-7H,1-2H3,(H2,11,13);1H4;;1H/p-1.
What are the key properties of 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide?
5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide has a molecular weight of 1124.86 g/mol, XLogP of 6.34, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-2-fluoro-4-methylbenzoic acid;5-(cyclopropanecarbonylamino)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride;iodide is sourced from PubChem (CID 157310928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).