2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C49H61F2N13O6S — CID 167361579

About 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361579) has the molecular formula C49H61F2N13O6S and a molecular weight of 998.17 g/mol. Its IUPAC name is 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 167361579
• Molecular Formula: C49H61F2N13O6S
• Molecular Weight: 998.17 g/mol
• Exact Mass: 997.46
• IUPAC Name: 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• SMILES: CC(=O)Nc1cc(NCCCCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
• InChI: InChI=1S/C49H61F2N13O6S/c1-30-48(64(69)70)71-49(55-30)57-47(68)37-13-12-35(24-41(37)56-31(2)65)52-17-8-6-5-7-9-18-53-44(67)29-60-20-14-36(15-21-60)63-42-16-22-61(32(3)66)28-40(42)46(58-63)62-19-10-11-33-23-38(34-26-54-59(4)27-34)39(45(50)51)25-43(33)62/h12-13,23-27,36,45,52H,5-11,14-22,28-29H2,1-4H3,(H,53,67)(H,56,65)(H,55,57,68)
• InChIKey: WMANDMCAGRKNMD-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 217.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.17
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361579) is 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)Nc1cc(NCCCCCCCNC(=O)CN2CCC(n3nc(N4CCCc5cc(-c6cnn(C)c6)c(C(F)F)cc54)c4c3CCN(C(C)=O)C4)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1.

What is the InChIKey of 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The InChIKey is WMANDMCAGRKNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61F2N13O6S/c1-30-48(64(69)70)71-49(55-30)57-47(68)37-13-12-35(24-41(37)56-31(2)65)52-17-8-6-5-7-9-18-53-44(67)29-60-20-14-36(15-21-60)63-42-16-22-61(32(3)66)28-40(42)46(58-63)62-19-10-11-33-23-38(34-26-54-59(4)27-34)39(45(50)51)25-43(33)62/h12-13,23-27,36,45,52H,5-11,14-22,28-29H2,1-4H3,(H,53,67)(H,56,65)(H,55,57,68).

What are the key properties of 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 998.17 g/mol, XLogP of 7.91, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-[7-[[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]acetyl]amino]heptylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).