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

IUPAC6-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
SMILESO=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
InChIInChI=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)
InChIKeyMTVVZKQIMJMRIB-UHFFFAOYSA-N
MW828.24 g/mol
LogP12.01
Rot. Bonds9

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 Name6-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 CID166823050
Molecular FormulaC43H28ClF6N5O2S
Molecular Weight828.24 g/mol
Exact Mass827.16
IUPAC Name6-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
SMILESO=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
InChIInChI=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)
InChIKeyMTVVZKQIMJMRIB-UHFFFAOYSA-N
XLogP12.01
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.24
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).