methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate

C29H22F2N4O2 — CID 155318335

IUPACmethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(F)[nH]nc4cc23)cc1
InChIInChI=1S/C29H22F2N4O2/c1-37-28(36)18-5-3-17(4-6-18)25-22-15-23-21(27(31)34-33-23)16-24(22)35(20-9-7-19(30)8-10-20)26(25)29(13-14-32)11-2-12-29/h3-10,15-16H,2,11-13H2,1H3,(H,33,34)
InChIKeyVCZODYSUYAQJHQ-UHFFFAOYSA-N
MW496.52 g/mol
LogP6.57
Rot. Bonds5

About methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155318335) has the molecular formula C29H22F2N4O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155318335
Molecular FormulaC29H22F2N4O2
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Namemethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(F)[nH]nc4cc23)cc1
InChIInChI=1S/C29H22F2N4O2/c1-37-28(36)18-5-3-17(4-6-18)25-22-15-23-21(27(31)34-33-23)16-24(22)35(20-9-7-19(30)8-10-20)26(25)29(13-14-32)11-2-12-29/h3-10,15-16H,2,11-13H2,1H3,(H,33,34)
InChIKeyVCZODYSUYAQJHQ-UHFFFAOYSA-N
XLogP6.57
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155318335) is methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3ccc(F)cc3)c3cc4c(F)[nH]nc4cc23)cc1.
What is the InChIKey of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is VCZODYSUYAQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O2/c1-37-28(36)18-5-3-17(4-6-18)25-22-15-23-21(27(31)34-33-23)16-24(22)35(20-9-7-19(30)8-10-20)26(25)29(13-14-32)11-2-12-29/h3-10,15-16H,2,11-13H2,1H3,(H,33,34).
What are the key properties of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 496.52 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155318335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).