2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid

C34H47FN6O4Si — CID 89456334

IUPAC2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CC(C(C)(C)C)N(C(=O)O)C4C3)n2)ccn1
InChIInChI=1S/C34H47FN6O4Si/c1-22-17-23(11-13-36-22)27-19-40(21-45-15-16-46(5,6)7)31(37-27)32(42)38-26-10-8-9-25(35)30(26)39-14-12-24-18-29(34(2,3)4)41(33(43)44)28(24)20-39/h8-11,13,17,19,24,28-29H,12,14-16,18,20-21H2,1-7H3,(H,38,42)(H,43,44)
InChIKeyIDVIVHDXFUEFNE-UHFFFAOYSA-N
MW650.87 g/mol
LogP6.95
Rot. Bonds9

About 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid

2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid (PubChem CID 89456334) has the molecular formula C34H47FN6O4Si and a molecular weight of 650.87 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid
PubChem CID89456334
Molecular FormulaC34H47FN6O4Si
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Name2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CC(C(C)(C)C)N(C(=O)O)C4C3)n2)ccn1
InChIInChI=1S/C34H47FN6O4Si/c1-22-17-23(11-13-36-22)27-19-40(21-45-15-16-46(5,6)7)31(37-27)32(42)38-26-10-8-9-25(35)30(26)39-14-12-24-18-29(34(2,3)4)41(33(43)44)28(24)20-39/h8-11,13,17,19,24,28-29H,12,14-16,18,20-21H2,1-7H3,(H,38,42)(H,43,44)
InChIKeyIDVIVHDXFUEFNE-UHFFFAOYSA-N
XLogP6.95
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid (CID 89456334) is 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCC4CC(C(C)(C)C)N(C(=O)O)C4C3)n2)ccn1.
What is the InChIKey of 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid?
The InChIKey is IDVIVHDXFUEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O4Si/c1-22-17-23(11-13-36-22)27-19-40(21-45-15-16-46(5,6)7)31(37-27)32(42)38-26-10-8-9-25(35)30(26)39-14-12-24-18-29(34(2,3)4)41(33(43)44)28(24)20-39/h8-11,13,17,19,24,28-29H,12,14-16,18,20-21H2,1-7H3,(H,38,42)(H,43,44).
What are the key properties of 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid?
2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid has a molecular weight of 650.87 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 89456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).