methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

C30H24F2N4O3 — CID 155318438

IUPACmethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3cc(F)cc(OC)c3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C30H24F2N4O3/c1-38-22-14-20(31)13-21(15-22)36-23-12-19-16-34-35-27(19)26(32)25(23)24(28(36)30(10-11-33)8-3-9-30)17-4-6-18(7-5-17)29(37)39-2/h4-7,12-16H,3,8-10H2,1-2H3,(H,34,35)
InChIKeyNUXANXAPRYFZIF-UHFFFAOYSA-N
MW526.54 g/mol
LogP6.58
Rot. Bonds6

About methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155318438) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155318438
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Namemethyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3cc(F)cc(OC)c3)c3cc4cn[nH]c4c(F)c23)cc1
InChIInChI=1S/C30H24F2N4O3/c1-38-22-14-20(31)13-21(15-22)36-23-12-19-16-34-35-27(19)26(32)25(23)24(28(36)30(10-11-33)8-3-9-30)17-4-6-18(7-5-17)29(37)39-2/h4-7,12-16H,3,8-10H2,1-2H3,(H,34,35)
InChIKeyNUXANXAPRYFZIF-UHFFFAOYSA-N
XLogP6.58
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155318438) is methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C3(CC#N)CCC3)n(-c3cc(F)cc(OC)c3)c3cc4cn[nH]c4c(F)c23)cc1.
What is the InChIKey of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is NUXANXAPRYFZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-38-22-14-20(31)13-21(15-22)36-23-12-19-16-34-35-27(19)26(32)25(23)24(28(36)30(10-11-33)8-3-9-30)17-4-6-18(7-5-17)29(37)39-2/h4-7,12-16H,3,8-10H2,1-2H3,(H,34,35).
What are the key properties of methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 526.54 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).