2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C33H41FN8O3 — CID 176983481

About 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983481) has the molecular formula C33H41FN8O3 and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983481
• Molecular Formula: C33H41FN8O3
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.33
• IUPAC Name: 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(F)ccc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1
• InChI: InChI=1S/C33H41FN8O3/c1-22(43)40-16-10-30-28(21-40)31(41-11-2-3-24-17-26(34)4-5-29(24)41)37-42(30)27-8-12-38(13-9-27)20-23-6-14-39(15-7-23)33-35-18-25(19-36-33)32(44)45/h4-5,17-19,23,27H,2-3,6-16,20-21H2,1H3,(H,44,45)
• InChIKey: MFKVWSPNMAGFMA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 176983481) is 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(F)ccc43)nn2C2CCN(CC3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)C1.

What is the InChIKey of 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is MFKVWSPNMAGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-22(43)40-16-10-30-28(21-40)31(41-11-2-3-24-17-26(34)4-5-29(24)41)37-42(30)27-8-12-38(13-9-27)20-23-6-14-39(15-7-23)33-35-18-25(19-36-33)32(44)45/h4-5,17-19,23,27H,2-3,6-16,20-21H2,1H3,(H,44,45).

What are the key properties of 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 616.74 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-acetyl-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).