3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C29H35FN4O3 — CID 91970731

About 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970731) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 91970731
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5occc5c4)C3C2)C1
• InChI: InChI=1S/C29H35FN4O3/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/h2,5-6,8,10-11,13-14,20-22,25,28,32-33H,3-4,7,9,12,15-17H2,1H3,(H,31,35)/t20?,21-,22?,25?,28?/m1/s1
• InChIKey: LYGHARIXNVZSCA-AHYZBCONSA-N
• XLogP: 4.30
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The IUPAC name of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970731) is 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5occc5c4)C3C2)C1.

What is the InChIKey of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The InChIKey is LYGHARIXNVZSCA-AHYZBCONSA-N. The full InChI is InChI=1S/C29H35FN4O3/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/h2,5-6,8,10-11,13-14,20-22,25,28,32-33H,3-4,7,9,12,15-17H2,1H3,(H,31,35)/t20?,21-,22?,25?,28?/m1/s1.

What are the key properties of 3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).