6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide

C43H28ClF6N5O2S — CID 166823050

About 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide

6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide (PubChem CID 166823050) has the molecular formula C43H28ClF6N5O2S and a molecular weight of 828.24 g/mol. Its IUPAC name is 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide
• PubChem CID: 166823050
• Molecular Formula: C43H28ClF6N5O2S
• Molecular Weight: 828.24 g/mol
• Exact Mass: 827.16
• IUPAC Name: 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide
• SMILES: O=C(Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)s3)cc12)c1cccc(Cl)n1
• InChI: InChI=1S/C43H28ClF6N5O2S/c44-39-7-3-5-32(51-39)40(56)52-34-24-55(22-26-10-15-29(16-11-26)43(48,49)50)36-17-12-27(20-31(34)36)37-18-19-38(58-37)41(57)53-33-23-54(35-6-2-1-4-30(33)35)21-25-8-13-28(14-9-25)42(45,46)47/h1-20,23-24H,21-22H2,(H,52,56)(H,53,57)
• InChIKey: MTVVZKQIMJMRIB-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.24
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide (CID 166823050) is 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide is O=C(Nc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccc(C(=O)Nc4cn(Cc5ccc(C(F)(F)F)cc5)c5ccccc45)s3)cc12)c1cccc(Cl)n1.

What is the InChIKey of 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide?

The InChIKey is MTVVZKQIMJMRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28ClF6N5O2S/c44-39-7-3-5-32(51-39)40(56)52-34-24-55(22-26-10-15-29(16-11-26)43(48,49)50)36-17-12-27(20-31(34)36)37-18-19-38(58-37)41(57)53-33-23-54(35-6-2-1-4-30(33)35)21-25-8-13-28(14-9-25)42(45,46)47/h1-20,23-24H,21-22H2,(H,52,56)(H,53,57).

What are the key properties of 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide?

6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide has a molecular weight of 828.24 g/mol, XLogP of 12.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-5-[5-[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]carbamoyl]thiophen-2-yl]indol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).