2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine

C29H35FN6O3 — CID 145306138

About 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine

2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 145306138) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

• Compound Name: 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine
• PubChem CID: 145306138
• Molecular Formula: C29H35FN6O3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.28
• IUPAC Name: 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C=O)CC4)n[nH]c2c1.CNCC1CCOCC1
• InChI: InChI=1S/C22H20FN5O2.C7H15NO/c1-2-12-8-20(30)16(23)9-15(12)13-3-4-14-18(7-13)26-27-21(14)22-24-17-5-6-28(11-29)10-19(17)25-22;1-8-6-7-2-4-9-5-3-7/h3-4,7-9,11,30H,2,5-6,10H2,1H3,(H,24,25)(H,26,27);7-8H,2-6H2,1H3
• InChIKey: GSJJYHDOBOZYJT-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 119.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine?

The IUPAC name of 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine (CID 145306138) is 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine.

What is the SMILES notation for 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine?

The canonical SMILES for 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C=O)CC4)n[nH]c2c1.CNCC1CCOCC1.

What is the InChIKey of 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine?

The InChIKey is GSJJYHDOBOZYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2.C7H15NO/c1-2-12-8-20(30)16(23)9-15(12)13-3-4-14-18(7-13)26-27-21(14)22-24-17-5-6-28(11-29)10-19(17)25-22;1-8-6-7-2-4-9-5-3-7/h3-4,7-9,11,30H,2,5-6,10H2,1H3,(H,24,25)(H,26,27);7-8H,2-6H2,1H3.

What are the key properties of 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine?

2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine has a molecular weight of 534.64 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbaldehyde;N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 145306138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).