[1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid

C55H57F4N9O7 — CID 157333600

About [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid

[1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid (PubChem CID 157333600) has the molecular formula C55H57F4N9O7 and a molecular weight of 1032.11 g/mol. Its IUPAC name is [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid.

Molecular Properties

• Compound Name: [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid
• PubChem CID: 157333600
• Molecular Formula: C55H57F4N9O7
• Molecular Weight: 1032.11 g/mol
• Exact Mass: 1031.43
• IUPAC Name: [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid
• SMILES: Cc1cc(-c2nn(C)c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1.Cc1cc(-c2nn(C)c3ccc(C(=O)O)cc23)ccn1.NN1CCCC(CO)(Oc2cc(F)ccc2F)C1
• InChI: InChI=1S/C28H28F2N4O3.C15H13N3O2.C12H16F2N2O2/c1-18-12-20(8-10-31-18)27-22-13-19(4-7-24(22)33(2)32-27)25(36)15-34-11-3-9-28(16-34,17-35)37-26-14-21(29)5-6-23(26)30;1-9-7-10(5-6-16-9)14-12-8-11(15(19)20)3-4-13(12)18(2)17-14;13-9-2-3-10(14)11(6-9)18-12(8-17)4-1-5-16(15)7-12/h4-8,10,12-14,35H,3,9,11,15-17H2,1-2H3;3-8H,1-2H3,(H,19,20);2-3,6,17H,1,4-5,7-8,15H2
• InChIKey: BFOPIELMGOVZIJ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 207.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.11
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?

The IUPAC name of [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid (CID 157333600) is [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid.

What is the SMILES notation for [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?

The canonical SMILES for [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid is Cc1cc(-c2nn(C)c3ccc(C(=O)CN4CCCC(CO)(Oc5cc(F)ccc5F)C4)cc23)ccn1.Cc1cc(-c2nn(C)c3ccc(C(=O)O)cc23)ccn1.NN1CCCC(CO)(Oc2cc(F)ccc2F)C1.

What is the InChIKey of [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?

The InChIKey is BFOPIELMGOVZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3.C15H13N3O2.C12H16F2N2O2/c1-18-12-20(8-10-31-18)27-22-13-19(4-7-24(22)33(2)32-27)25(36)15-34-11-3-9-28(16-34,17-35)37-26-14-21(29)5-6-23(26)30;1-9-7-10(5-6-16-9)14-12-8-11(15(19)20)3-4-13(12)18(2)17-14;13-9-2-3-10(14)11(6-9)18-12(8-17)4-1-5-16(15)7-12/h4-8,10,12-14,35H,3,9,11,15-17H2,1-2H3;3-8H,1-2H3,(H,19,20);2-3,6,17H,1,4-5,7-8,15H2.

What are the key properties of [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid?

[1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid has a molecular weight of 1032.11 g/mol, XLogP of 8.00, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-3-(2,5-difluorophenoxy)piperidin-3-yl]methanol;2-[3-(2,5-difluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[1-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]ethanone;1-methyl-3-(2-methyl-4-pyridinyl)indazole-5-carboxylic acid is sourced from PubChem (CID 157333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).