5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline

C49H51F2N13O3 — CID 158631246

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 158631246) has the molecular formula C49H51F2N13O3 and a molecular weight of 908.03 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
• PubChem CID: 158631246
• Molecular Formula: C49H51F2N13O3
• Molecular Weight: 908.03 g/mol
• Exact Mass: 907.42
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
• SMILES: CC(C)n1cnnc1-c1cccc(N)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C24H24FN7O.C14H13FN2O2.C11H14N4/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(15)10(14(18)19)5-13(8)17-6-12(16-7-17)9-2-3-9;1-8(2)15-7-13-14-11(15)9-4-3-5-10(12)6-9/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3,(H,18,19);3-8H,12H2,1-2H3
• InChIKey: HZFLRZHHNKWKKD-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 202.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.03
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 158631246) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is CC(C)n1cnnc1-c1cccc(N)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?

The InChIKey is HZFLRZHHNKWKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O.C14H13FN2O2.C11H14N4/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(15)10(14(18)19)5-13(8)17-6-12(16-7-17)9-2-3-9;1-8(2)15-7-13-14-11(15)9-4-3-5-10(12)6-9/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3,(H,18,19);3-8H,12H2,1-2H3.

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 908.03 g/mol, XLogP of 9.69, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;3-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 158631246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).