2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid

C41H49F2N13O3 — CID 177123102

About 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 177123102) has the molecular formula C41H49F2N13O3 and a molecular weight of 809.93 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 177123102
• Molecular Formula: C41H49F2N13O3
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.40
• IUPAC Name: 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3CCN(Cc4cn(-c5ncc(C(=O)O)cn5)nn4)CC3)CC2)C1
• InChI: InChI=1S/C41H49F2N13O3/c1-26(57)53-15-9-36-35(25-53)39(54-10-3-4-28-16-33(30-20-46-50(2)22-30)34(38(42)43)17-37(28)54)48-56(36)32-7-13-51(14-8-32)21-27-5-11-52(12-6-27)23-31-24-55(49-47-31)41-44-18-29(19-45-41)40(58)59/h16-20,22,24,27,32,38H,3-15,21,23,25H2,1-2H3,(H,58,59)
• InChIKey: GFGFOTNOPKXKJT-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 159.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid (CID 177123102) is 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3CCN(Cc4cn(-c5ncc(C(=O)O)cn5)nn4)CC3)CC2)C1.

What is the InChIKey of 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is GFGFOTNOPKXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N13O3/c1-26(57)53-15-9-36-35(25-53)39(54-10-3-4-28-16-33(30-20-46-50(2)22-30)34(38(42)43)17-37(28)54)48-56(36)32-7-13-51(14-8-32)21-27-5-11-52(12-6-27)23-31-24-55(49-47-31)41-44-18-29(19-45-41)40(58)59/h16-20,22,24,27,32,38H,3-15,21,23,25H2,1-2H3,(H,58,59).

What are the key properties of 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 809.93 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-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]methyl]triazol-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 177123102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).