[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate

C35H33F2N3O5 — CID 146522221

IUPAC[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate
SMILESCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(OC(=O)c5ccccc5)c4cc23)CC1
InChIInChI=1S/C35H33F2N3O5/c1-43-34(41)24-9-7-21(8-10-24)32-27-19-30-25(20-38-40(30)45-35(42)23-5-3-2-4-6-23)17-31(27)39(26-11-12-28(36)29(37)18-26)33(32)22-13-15-44-16-14-22/h2-6,11-12,17-22,24H,7-10,13-16H2,1H3
InChIKeyJQLGFHHHOHIETN-UHFFFAOYSA-N
MW613.66 g/mol
LogP6.87
Rot. Bonds6

About [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate

[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate (PubChem CID 146522221) has the molecular formula C35H33F2N3O5 and a molecular weight of 613.66 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate
PubChem CID146522221
Molecular FormulaC35H33F2N3O5
Molecular Weight613.66 g/mol
Exact Mass613.24
IUPAC Name[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate
SMILESCOC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(OC(=O)c5ccccc5)c4cc23)CC1
InChIInChI=1S/C35H33F2N3O5/c1-43-34(41)24-9-7-21(8-10-24)32-27-19-30-25(20-38-40(30)45-35(42)23-5-3-2-4-6-23)17-31(27)39(26-11-12-28(36)29(37)18-26)33(32)22-13-15-44-16-14-22/h2-6,11-12,17-22,24H,7-10,13-16H2,1H3
InChIKeyJQLGFHHHOHIETN-UHFFFAOYSA-N
XLogP6.87
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate?
The IUPAC name of [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate (CID 146522221) is [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate.
What is the SMILES notation for [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate?
The canonical SMILES for [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate is COC(=O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cnn(OC(=O)c5ccccc5)c4cc23)CC1.
What is the InChIKey of [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate?
The InChIKey is JQLGFHHHOHIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N3O5/c1-43-34(41)24-9-7-21(8-10-24)32-27-19-30-25(20-38-40(30)45-35(42)23-5-3-2-4-6-23)17-31(27)39(26-11-12-28(36)29(37)18-26)33(32)22-13-15-44-16-14-22/h2-6,11-12,17-22,24H,7-10,13-16H2,1H3.
What are the key properties of [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate?
[5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate has a molecular weight of 613.66 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate is sourced from PubChem (CID 146522221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).