2-[[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]pyrimidine-5-carboxylic acid

C33H37F2N9O3 — CID 176983904

About 2-[[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]pyrimidine-5-carboxylic acid

2-[[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]pyrimidine-5-carboxylic acid (PubChem CID 176983904) has the molecular formula C33H37F2N9O3 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2-[[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]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[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]pyrimidine-5-carboxylic acid
• PubChem CID: 176983904
• Molecular Formula: C33H37F2N9O3
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-[[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]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(Cc3ncc(C(=O)O)cn3)CC2)C1
• InChI: InChI=1S/C33H37F2N9O3/c1-20(45)42-11-7-28-27(18-42)32(39-44(28)24-5-9-41(10-6-24)19-30-36-14-22(15-37-30)33(46)47)43-8-3-4-21-12-25(23-16-38-40(2)17-23)26(31(34)35)13-29(21)43/h12-17,24,31H,3-11,18-19H2,1-2H3,(H,46,47)
• InChIKey: CWEFMYSDDJWWHE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[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]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[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]pyrimidine-5-carboxylic acid (CID 176983904) is 2-[[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]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[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]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[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]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(Cc3ncc(C(=O)O)cn3)CC2)C1.

What is the InChIKey of 2-[[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]pyrimidine-5-carboxylic acid?

The InChIKey is CWEFMYSDDJWWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N9O3/c1-20(45)42-11-7-28-27(18-42)32(39-44(28)24-5-9-41(10-6-24)19-30-36-14-22(15-37-30)33(46)47)43-8-3-4-21-12-25(23-16-38-40(2)17-23)26(31(34)35)13-29(21)43/h12-17,24,31H,3-11,18-19H2,1-2H3,(H,46,47).

What are the key properties of 2-[[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]pyrimidine-5-carboxylic acid?

2-[[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]pyrimidine-5-carboxylic acid has a molecular weight of 645.72 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).