4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C50H65F2N11O3S — CID 176835972

About 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 176835972) has the molecular formula C50H65F2N11O3S and a molecular weight of 938.21 g/mol. Its IUPAC name is 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 176835972
• Molecular Formula: C50H65F2N11O3S
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.50
• IUPAC Name: 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCCCCCCCCNc3ccc(C(=O)Nc4ncc(C)s4)c(C)c3)CC2)C1
• InChI: InChI=1S/C50H65F2N11O3S/c1-33-25-38(14-15-40(33)49(66)57-50-55-28-34(2)67-50)53-19-10-8-6-5-7-9-11-20-54-46(65)32-60-22-16-39(17-23-60)63-44-18-24-61(35(3)64)31-43(44)48(58-63)62-21-12-13-36-26-41(37-29-56-59(4)30-37)42(47(51)52)27-45(36)62/h14-15,25-30,39,47,53H,5-13,16-24,31-32H2,1-4H3,(H,54,65)(H,55,57,66)
• InChIKey: HMSJCSVBHFVHHY-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 145.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 176835972) is 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC(=O)NCCCCCCCCCNc3ccc(C(=O)Nc4ncc(C)s4)c(C)c3)CC2)C1.

What is the InChIKey of 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is HMSJCSVBHFVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65F2N11O3S/c1-33-25-38(14-15-40(33)49(66)57-50-55-28-34(2)67-50)53-19-10-8-6-5-7-9-11-20-54-46(65)32-60-22-16-39(17-23-60)63-44-18-24-61(35(3)64)31-43(44)48(58-63)62-21-12-13-36-26-41(37-29-56-59(4)30-37)42(47(51)52)27-45(36)62/h14-15,25-30,39,47,53H,5-13,16-24,31-32H2,1-4H3,(H,54,65)(H,55,57,66).

What are the key properties of 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 938.21 g/mol, XLogP of 9.13, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[[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]nonylamino]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 176835972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).