3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C29H27FN4O3 — CID 70652885

About 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 70652885) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
• PubChem CID: 70652885
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5occc5c4)c3c2)C1
• InChI: InChI=1S/C29H27FN4O3/c1-36-27-6-2-5-24(30)23(27)17-34-12-3-4-21(16-34)31-29(35)20-7-9-25-22(15-20)28(33-32-25)19-8-10-26-18(14-19)11-13-37-26/h2,5-11,13-15,21H,3-4,12,16-17H2,1H3,(H,31,35)(H,32,33)/t21-/m1/s1
• InChIKey: QFRCCCRGDGDWPR-OAQYLSRUSA-N
• XLogP: 5.52
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The IUPAC name of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 70652885) is 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5occc5c4)c3c2)C1.

What is the InChIKey of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The InChIKey is QFRCCCRGDGDWPR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-36-27-6-2-5-24(30)23(27)17-34-12-3-4-21(16-34)31-29(35)20-7-9-25-22(15-20)28(33-32-25)19-8-10-26-18(14-19)11-13-37-26/h2,5-11,13-15,21H,3-4,12,16-17H2,1H3,(H,31,35)(H,32,33)/t21-/m1/s1.

What are the key properties of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).