2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C33H38F2N10O3 — CID 176983272

About 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983272) has the molecular formula C33H38F2N10O3 and a molecular weight of 660.73 g/mol. Its IUPAC name is 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983272
• Molecular Formula: C33H38F2N10O3
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.31
• IUPAC Name: 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2CCN2CCN(c3ncc(C(=O)O)cn3)CC2)C1
• InChI: InChI=1S/C33H38F2N10O3/c1-21(46)43-7-5-28-27(20-43)31(39-45(28)13-10-41-8-11-42(12-9-41)33-36-16-23(17-37-33)32(47)48)44-6-3-4-22-14-25(24-18-38-40(2)19-24)26(30(34)35)15-29(22)44/h14-19,30H,3-13,20H2,1-2H3,(H,47,48)
• InChIKey: GPFRYVIZNNFEEK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 128.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 176983272) is 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2CCN2CCN(c3ncc(C(=O)O)cn3)CC2)C1.

What is the InChIKey of 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is GPFRYVIZNNFEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N10O3/c1-21(46)43-7-5-28-27(20-43)31(39-45(28)13-10-41-8-11-42(12-9-41)33-36-16-23(17-37-33)32(47)48)44-6-3-4-22-14-25(24-18-38-40(2)19-24)26(30(34)35)15-29(22)44/h14-19,30H,3-13,20H2,1-2H3,(H,47,48).

What are the key properties of 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 660.73 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[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]ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).