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

C28H24F3N3O3 — CID 171072416

IUPACmethyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCC(COC)c1c(-c2ccc(C(=O)OC)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F3N3O3/c1-4-15(14-36-2)27-23(16-5-7-17(8-6-16)28(35)37-3)24-22(11-18-13-32-33-26(18)25(24)31)34(27)19-9-10-20(29)21(30)12-19/h5-13,15H,4,14H2,1-3H3,(H,32,33)
InChIKeyJVIGGYMSZFTGOR-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.52
Rot. Bonds7

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

methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 171072416) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID171072416
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Namemethyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCC(COC)c1c(-c2ccc(C(=O)OC)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F3N3O3/c1-4-15(14-36-2)27-23(16-5-7-17(8-6-16)28(35)37-3)24-22(11-18-13-32-33-26(18)25(24)31)34(27)19-9-10-20(29)21(30)12-19/h5-13,15H,4,14H2,1-3H3,(H,32,33)
InChIKeyJVIGGYMSZFTGOR-UHFFFAOYSA-N
XLogP6.52
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 171072416) is methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is CCC(COC)c1c(-c2ccc(C(=O)OC)cc2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is JVIGGYMSZFTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-4-15(14-36-2)27-23(16-5-7-17(8-6-16)28(35)37-3)24-22(11-18-13-32-33-26(18)25(24)31)34(27)19-9-10-20(29)21(30)12-19/h5-13,15H,4,14H2,1-3H3,(H,32,33).
What are the key properties of methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 507.51 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-difluorophenyl)-8-fluoro-6-(1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 171072416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).