(1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C28H31FN6O3 — CID 137302056

About (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

(1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 137302056) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 137302056
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)C(C(=O)OC3CCN(C)C3)C4)n[nH]c2c1
• InChI: InChI=1S/C28H31FN6O3/c1-4-15-10-25(36)20(29)11-19(15)16-5-6-18-21(9-16)32-33-26(18)27-30-22-12-24(35(3)14-23(22)31-27)28(37)38-17-7-8-34(2)13-17/h5-6,9-11,17,24,36H,4,7-8,12-14H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: SUXHSKSPHAKLRO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 110.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 137302056) is (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

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

The canonical SMILES for (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C)C(C(=O)OC3CCN(C)C3)C4)n[nH]c2c1.

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

The InChIKey is SUXHSKSPHAKLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-4-15-10-25(36)20(29)11-19(15)16-5-6-18-21(9-16)32-33-26(18)27-30-22-12-24(35(3)14-23(22)31-27)28(37)38-17-7-8-34(2)13-17/h5-6,9-11,17,24,36H,4,7-8,12-14H2,1-3H3,(H,30,31)(H,32,33).

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

(1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrolidin-3-yl) 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 137302056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).