1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone

C29H33FN4O3 — CID 147922635

About 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone

1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone (PubChem CID 147922635) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone
• PubChem CID: 147922635
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCc3[nH]nc(-c4ccc5c(c4)CCO5)c3C2)C1
• InChI: InChI=1S/C29H33FN4O3/c1-36-27-6-2-5-24(30)22(27)17-33-11-3-4-19(16-33)14-28(35)34-12-9-25-23(18-34)29(32-31-25)21-7-8-26-20(15-21)10-13-37-26/h2,5-8,15,19H,3-4,9-14,16-18H2,1H3,(H,31,32)/t19-/m0/s1
• InChIKey: IIICGZSJUVAKHX-IBGZPJMESA-N
• XLogP: 4.35
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone?

The IUPAC name of 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone (CID 147922635) is 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone.

What is the SMILES notation for 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone?

The canonical SMILES for 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone is COc1cccc(F)c1CN1CCC[C@@H](CC(=O)N2CCc3[nH]nc(-c4ccc5c(c4)CCO5)c3C2)C1.

What is the InChIKey of 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone?

The InChIKey is IIICGZSJUVAKHX-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-36-27-6-2-5-24(30)22(27)17-33-11-3-4-19(16-33)14-28(35)34-12-9-25-23(18-34)29(32-31-25)21-7-8-26-20(15-21)10-13-37-26/h2,5-8,15,19H,3-4,9-14,16-18H2,1H3,(H,31,32)/t19-/m0/s1.

What are the key properties of 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone?

1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone has a molecular weight of 504.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 147922635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).