2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid

C36H40F2N12O3 — CID 176983429

About 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid

2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 176983429) has the molecular formula C36H40F2N12O3 and a molecular weight of 726.79 g/mol. Its IUPAC name is 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983429
• Molecular Formula: C36H40F2N12O3
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.33
• IUPAC Name: 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(Cn3cc(Cc4ncc(C(=O)O)cn4)nn3)CC2)C1
• InChI: InChI=1S/C36H40F2N12O3/c1-22(51)47-11-7-31-30(20-47)35(49-8-3-4-23-12-28(25-17-41-45(2)18-25)29(34(37)38)14-32(23)49)43-50(31)27-5-9-46(10-6-27)21-48-19-26(42-44-48)13-33-39-15-24(16-40-33)36(52)53/h12,14-19,27,34H,3-11,13,20-21H2,1-2H3,(H,52,53)
• InChIKey: LEONITLMVFEWFT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 156.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid (CID 176983429) is 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(Cn3cc(Cc4ncc(C(=O)O)cn4)nn3)CC2)C1.

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

The InChIKey is LEONITLMVFEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N12O3/c1-22(51)47-11-7-31-30(20-47)35(49-8-3-4-23-12-28(25-17-41-45(2)18-25)29(34(37)38)14-32(23)49)43-50(31)27-5-9-46(10-6-27)21-48-19-26(42-44-48)13-33-39-15-24(16-40-33)36(52)53/h12,14-19,27,34H,3-11,13,20-21H2,1-2H3,(H,52,53).

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

2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 726.79 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[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]triazol-4-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).