N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide

C30H32ClF3N8O3 — CID 66575900

About N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide

N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide (PubChem CID 66575900) has the molecular formula C30H32ClF3N8O3 and a molecular weight of 645.09 g/mol. Its IUPAC name is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide
• PubChem CID: 66575900
• Molecular Formula: C30H32ClF3N8O3
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCC(F)(F)F)CC4)c4ccc(Cl)cc34)nn2)c1C
• InChI: InChI=1S/C30H32ClF3N8O3/c1-3-4-25(43)22-16-35-42(19(22)2)27-8-7-26(37-38-27)36-29(45)23-17-41(24-6-5-20(31)15-21(23)24)18-28(44)40-13-11-39(12-14-40)10-9-30(32,33)34/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,36,37,45)
• InChIKey: YFUOOAWVNOXUDJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The IUPAC name of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide (CID 66575900) is N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide.

What is the SMILES notation for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The canonical SMILES for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCC(F)(F)F)CC4)c4ccc(Cl)cc34)nn2)c1C.

What is the InChIKey of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

The InChIKey is YFUOOAWVNOXUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O3/c1-3-4-25(43)22-16-35-42(19(22)2)27-8-7-26(37-38-27)36-29(45)23-17-41(24-6-5-20(31)15-21(23)24)18-28(44)40-13-11-39(12-14-40)10-9-30(32,33)34/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,36,37,45).

What are the key properties of N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide?

N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide has a molecular weight of 645.09 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-butanoyl-5-methylpyrazol-1-yl)pyridazin-3-yl]-5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 66575900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).