[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid

C25H37F2N7O3Si — CID 174059503

IUPAC[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid
SMILESCC(C)Cc1nc2cnc(-c3ncn(COCC[Si](C)(C)C)n3)cc2n1C1CC(NC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H37F2N7O3Si/c1-16(2)8-22-31-20-13-28-19(23-29-14-33(32-23)15-37-6-7-38(3,4)5)10-21(20)34(22)18-9-17(30-24(35)36)11-25(26,27)12-18/h10,13-14,16-18,30H,6-9,11-12,15H2,1-5H3,(H,35,36)
InChIKeyVKODFOGNKGQCFA-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.20
Rot. Bonds10

About [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid

[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid (PubChem CID 174059503) has the molecular formula C25H37F2N7O3Si and a molecular weight of 549.70 g/mol. Its IUPAC name is [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid
PubChem CID174059503
Molecular FormulaC25H37F2N7O3Si
Molecular Weight549.70 g/mol
Exact Mass549.27
IUPAC Name[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid
SMILESCC(C)Cc1nc2cnc(-c3ncn(COCC[Si](C)(C)C)n3)cc2n1C1CC(NC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H37F2N7O3Si/c1-16(2)8-22-31-20-13-28-19(23-29-14-33(32-23)15-37-6-7-38(3,4)5)10-21(20)34(22)18-9-17(30-24(35)36)11-25(26,27)12-18/h10,13-14,16-18,30H,6-9,11-12,15H2,1-5H3,(H,35,36)
InChIKeyVKODFOGNKGQCFA-UHFFFAOYSA-N
XLogP5.20
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid (CID 174059503) is [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid is CC(C)Cc1nc2cnc(-c3ncn(COCC[Si](C)(C)C)n3)cc2n1C1CC(NC(=O)O)CC(F)(F)C1.
What is the InChIKey of [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid?
The InChIKey is VKODFOGNKGQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N7O3Si/c1-16(2)8-22-31-20-13-28-19(23-29-14-33(32-23)15-37-6-7-38(3,4)5)10-21(20)34(22)18-9-17(30-24(35)36)11-25(26,27)12-18/h10,13-14,16-18,30H,6-9,11-12,15H2,1-5H3,(H,35,36).
What are the key properties of [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid?
[3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid has a molecular weight of 549.70 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 174059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).