N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

C24H27BrF2N6O2Si — CID 151603950

IUPACN-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2c(cn1)c(Br)c(-c1ccccc1C(F)F)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H27BrF2N6O2Si/c1-32-23(29-13-30-32)24(34)31-19-11-18-17(12-28-19)20(25)21(15-7-5-6-8-16(15)22(26)27)33(18)14-35-9-10-36(2,3)4/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,28,31,34)
InChIKeyQLBOEZHIRVYICV-UHFFFAOYSA-N
MW577.51 g/mol
LogP6.10
Rot. Bonds9

About N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide

N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 151603950) has the molecular formula C24H27BrF2N6O2Si and a molecular weight of 577.51 g/mol. Its IUPAC name is N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID151603950
Molecular FormulaC24H27BrF2N6O2Si
Molecular Weight577.51 g/mol
Exact Mass576.11
IUPAC NameN-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1ncnc1C(=O)Nc1cc2c(cn1)c(Br)c(-c1ccccc1C(F)F)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H27BrF2N6O2Si/c1-32-23(29-13-30-32)24(34)31-19-11-18-17(12-28-19)20(25)21(15-7-5-6-8-16(15)22(26)27)33(18)14-35-9-10-36(2,3)4/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,28,31,34)
InChIKeyQLBOEZHIRVYICV-UHFFFAOYSA-N
XLogP6.10
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide (CID 151603950) is N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is Cn1ncnc1C(=O)Nc1cc2c(cn1)c(Br)c(-c1ccccc1C(F)F)n2COCC[Si](C)(C)C.
What is the InChIKey of N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is QLBOEZHIRVYICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N6O2Si/c1-32-23(29-13-30-32)24(34)31-19-11-18-17(12-28-19)20(25)21(15-7-5-6-8-16(15)22(26)27)33(18)14-35-9-10-36(2,3)4/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,28,31,34).
What are the key properties of N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide?
N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 577.51 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[2-(difluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 151603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).