N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C44H47Cl2N7O5S — CID 89239871

About N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 89239871) has the molecular formula C44H47Cl2N7O5S and a molecular weight of 856.88 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 89239871
• Molecular Formula: C44H47Cl2N7O5S
• Molecular Weight: 856.88 g/mol
• Exact Mass: 855.27
• IUPAC Name: N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3cccc(Cl)n3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
• InChI: InChI=1S/C44H47Cl2N7O5S/c1-4-6-21-50(22-7-5-2)44(56)41-40(46)29(3)53(48-41)38-17-15-32(26-36(38)43(55)52-24-19-30-11-8-9-12-33(30)27-52)42(54)49-59(57,58)35-16-18-37-31(25-35)20-23-51(37)28-34-13-10-14-39(45)47-34/h8-18,25-26H,4-7,19-24,27-28H2,1-3H3,(H,49,54)
• InChIKey: GRCOPBLTFWZUGX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 137.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.88
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 89239871) is N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3cccc(Cl)n3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.

What is the InChIKey of N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is GRCOPBLTFWZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl2N7O5S/c1-4-6-21-50(22-7-5-2)44(56)41-40(46)29(3)53(48-41)38-17-15-32(26-36(38)43(55)52-24-19-30-11-8-9-12-33(30)27-52)42(54)49-59(57,58)35-16-18-37-31(25-35)20-23-51(37)28-34-13-10-14-39(45)47-34/h8-18,25-26H,4-7,19-24,27-28H2,1-3H3,(H,49,54).

What are the key properties of N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 856.88 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89239871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).