2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C38H48F2N12O4 — CID 176983379

About 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176983379) has the molecular formula C38H48F2N12O4 and a molecular weight of 774.88 g/mol. Its IUPAC name is 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 176983379
• Molecular Formula: C38H48F2N12O4
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.39
• IUPAC Name: 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(=O)CN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C38H48F2N12O4/c1-42-38(56)51-11-7-31(30(22-51)35(41)52-8-3-4-24-16-28(26-20-45-47(2)21-26)29(34(39)40)17-32(24)52)46-27-5-9-49(10-6-27)33(53)23-48-12-14-50(15-13-48)37-43-18-25(19-44-37)36(54)55/h16-21,27,34,41,46H,3-15,22-23H2,1-2H3,(H,42,56)(H,54,55)/b41-35+
• InChIKey: AXMRJJWBORCORC-IFEQKJQJSA-N
• XLogP: 2.94
• TPSA: 179.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 176983379) is 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is [H]/N=C(\C1=C(NC2CCN(C(=O)CN3CCN(c4ncc(C(=O)O)cn4)CC3)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

What is the InChIKey of 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is AXMRJJWBORCORC-IFEQKJQJSA-N. The full InChI is InChI=1S/C38H48F2N12O4/c1-42-38(56)51-11-7-31(30(22-51)35(41)52-8-3-4-24-16-28(26-20-45-47(2)21-26)29(34(39)40)17-32(24)52)46-27-5-9-49(10-6-27)33(53)23-48-12-14-50(15-13-48)37-43-18-25(19-44-37)36(54)55/h16-21,27,34,41,46H,3-15,22-23H2,1-2H3,(H,42,56)(H,54,55)/b41-35+.

What are the key properties of 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 774.88 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176983379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).