2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride

C93H90Cl2F5IN20O11 — CID 158149259

About 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride

2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride (PubChem CID 158149259) has the molecular formula C93H90Cl2F5IN20O11 and a molecular weight of 1956.67 g/mol. Its IUPAC name is 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride
• PubChem CID: 158149259
• Molecular Formula: C93H90Cl2F5IN20O11
• Molecular Weight: 1956.67 g/mol
• Exact Mass: 1954.54
• IUPAC Name: 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride
• SMILES: C.C.C.CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccnc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccnc3)ccc2F)n1.Cl.Cl.Ic1cccnc1.O=C(O)c1cc(Oc2cccnc2)ccc1F.O=Cc1cc(O)ccc1F.O=Cc1cc(Oc2cccnc2)ccc1F
• InChI: InChI=1S/2C22H19FN6O2.C12H8FNO3.C12H8FNO2.C10H13N5.C7H5FO2.C5H4IN.3CH4.2ClH/c2*1-14(2)29-13-25-28-21(29)19-6-3-7-20(26-19)27-22(30)17-11-15(8-9-18(17)23)31-16-5-4-10-24-12-16;13-11-4-3-8(6-10(11)12(15)16)17-9-2-1-5-14-7-9;13-12-4-3-10(6-9(12)8-15)16-11-2-1-5-14-7-11;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;8-7-2-1-6(10)3-5(7)4-9;6-5-2-1-3-7-4-5;;;;;/h2*3-14H,1-2H3,(H,26,27,30);1-7H,(H,15,16);1-8H;3-7H,1-2H3,(H2,11,13);1-4,10H;1-4H;3*1H4;2*1H
• InChIKey: HTMOIHKGPPPLBZ-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 408.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.67
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The IUPAC name of 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride (CID 158149259) is 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride.

What is the SMILES notation for 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The canonical SMILES for 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride is C.C.C.CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccnc3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccnc3)ccc2F)n1.Cl.Cl.Ic1cccnc1.O=C(O)c1cc(Oc2cccnc2)ccc1F.O=Cc1cc(O)ccc1F.O=Cc1cc(Oc2cccnc2)ccc1F.

What is the InChIKey of 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

The InChIKey is HTMOIHKGPPPLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19FN6O2.C12H8FNO3.C12H8FNO2.C10H13N5.C7H5FO2.C5H4IN.3CH4.2ClH/c2*1-14(2)29-13-25-28-21(29)19-6-3-7-20(26-19)27-22(30)17-11-15(8-9-18(17)23)31-16-5-4-10-24-12-16;13-11-4-3-8(6-10(11)12(15)16)17-9-2-1-5-14-7-9;13-12-4-3-10(6-9(12)8-15)16-11-2-1-5-14-7-11;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;8-7-2-1-6(10)3-5(7)4-9;6-5-2-1-3-7-4-5;;;;;/h2*3-14H,1-2H3,(H,26,27,30);1-7H,(H,15,16);1-8H;3-7H,1-2H3,(H2,11,13);1-4,10H;1-4H;3*1H4;2*1H.

What are the key properties of 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride?

2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride has a molecular weight of 1956.67 g/mol, XLogP of 21.82, 21 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-hydroxybenzaldehyde;bis(2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyridin-3-yloxybenzamide);2-fluoro-5-pyridin-3-yloxybenzaldehyde;2-fluoro-5-pyridin-3-yloxybenzoic acid;3-iodopyridine;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 158149259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).