3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

C39H32F2N8O6 — CID 146507962

IUPAC3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILESCOc1cc(-c2cc(C#N)c(-c3cc(F)ccc3OC)c(C(=O)NC3=NC(C)(C)CN3)c2O)c(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NC2CC2N1
InChIInChI=1S/C39H32F2N8O6/c1-39(2)16-44-37(49-39)47-36(53)33-31(22-10-19(40)6-8-28(22)54-3)18(15-43)9-21(34(33)51)20-12-29(55-4)23(11-24(20)41)30-17(14-42)5-7-27(50)32(30)35(52)48-38-45-25-13-26(25)46-38/h5-12,25-26,50-51H,13,16H2,1-4H3,(H2,44,47,49,53)(H2,45,46,48,52)
InChIKeyMKURYYSPPVSJLA-UHFFFAOYSA-N
MW746.73 g/mol
LogP4.44
Rot. Bonds7

About 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide

3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (PubChem CID 146507962) has the molecular formula C39H32F2N8O6 and a molecular weight of 746.73 g/mol. Its IUPAC name is 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
PubChem CID146507962
Molecular FormulaC39H32F2N8O6
Molecular Weight746.73 g/mol
Exact Mass746.24
IUPAC Name3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
SMILESCOc1cc(-c2cc(C#N)c(-c3cc(F)ccc3OC)c(C(=O)NC3=NC(C)(C)CN3)c2O)c(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NC2CC2N1
InChIInChI=1S/C39H32F2N8O6/c1-39(2)16-44-37(49-39)47-36(53)33-31(22-10-19(40)6-8-28(22)54-3)18(15-43)9-21(34(33)51)20-12-29(55-4)23(11-24(20)41)30-17(14-42)5-7-27(50)32(30)35(52)48-38-45-25-13-26(25)46-38/h5-12,25-26,50-51H,13,16H2,1-4H3,(H2,44,47,49,53)(H2,45,46,48,52)
InChIKeyMKURYYSPPVSJLA-UHFFFAOYSA-N
XLogP4.44
TPSA213.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.73
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The IUPAC name of 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide (CID 146507962) is 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is COc1cc(-c2cc(C#N)c(-c3cc(F)ccc3OC)c(C(=O)NC3=NC(C)(C)CN3)c2O)c(F)cc1-c1c(C#N)ccc(O)c1C(=O)NC1=NC2CC2N1.
What is the InChIKey of 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
The InChIKey is MKURYYSPPVSJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F2N8O6/c1-39(2)16-44-37(49-39)47-36(53)33-31(22-10-19(40)6-8-28(22)54-3)18(15-43)9-21(34(33)51)20-12-29(55-4)23(11-24(20)41)30-17(14-42)5-7-27(50)32(30)35(52)48-38-45-25-13-26(25)46-38/h5-12,25-26,50-51H,13,16H2,1-4H3,(H2,44,47,49,53)(H2,45,46,48,52).
What are the key properties of 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide?
3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide has a molecular weight of 746.73 g/mol, XLogP of 4.44, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[4-[6-cyano-2-(2,4-diazabicyclo[3.1.0]hex-2-en-3-ylcarbamoyl)-3-hydroxyphenyl]-2-fluoro-5-methoxyphenyl]-N-(4,4-dimethyl-1,5-dihydroimidazol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-6-hydroxybenzamide is sourced from PubChem (CID 146507962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).