2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C48H58F2N12O6S — CID 176835948

About 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 176835948) has the molecular formula C48H58F2N12O6S and a molecular weight of 969.13 g/mol. Its IUPAC name is 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 176835948
• Molecular Formula: C48H58F2N12O6S
• Molecular Weight: 969.13 g/mol
• Exact Mass: 968.43
• IUPAC Name: 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCCCCCCC(=O)Nc3ccccc3C(=O)Nc3nc(C)c([N+](=O)[O-])s3)CC2)C1
• InChI: InChI=1S/C48H58F2N12O6S/c1-30-47(62(67)68)69-48(53-30)55-46(66)35-13-8-9-14-39(35)54-42(64)15-7-5-4-6-10-19-51-43(65)29-58-21-16-34(17-22-58)61-40-18-23-59(31(2)63)28-38(40)45(56-61)60-20-11-12-32-24-36(33-26-52-57(3)27-33)37(44(49)50)25-41(32)60/h8-9,13-14,24-27,34,44H,4-7,10-12,15-23,28-29H2,1-3H3,(H,51,65)(H,54,64)(H,53,55,66)
• InChIKey: MBGUBVOKHXCKMK-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 205.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.13
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 176835948) is 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCCCCCCC(=O)Nc3ccccc3C(=O)Nc3nc(C)c([N+](=O)[O-])s3)CC2)C1.

What is the InChIKey of 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The InChIKey is MBGUBVOKHXCKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58F2N12O6S/c1-30-47(62(67)68)69-48(53-30)55-46(66)35-13-8-9-14-39(35)54-42(64)15-7-5-4-6-10-19-51-43(65)29-58-21-16-34(17-22-58)61-40-18-23-59(31(2)63)28-38(40)45(56-61)60-20-11-12-32-24-36(33-26-52-57(3)27-33)37(44(49)50)25-41(32)60/h8-9,13-14,24-27,34,44H,4-7,10-12,15-23,28-29H2,1-3H3,(H,51,65)(H,54,64)(H,53,55,66).

What are the key properties of 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 969.13 g/mol, XLogP of 7.87, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[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]octanoylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 176835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).