methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate

C29H27FN4O4 — CID 155285196

IUPACmethyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)c(OC)n1
InChIInChI=1S/C29H27FN4O4/c1-16-11-19(6-8-22(16)30)34-25-12-18-14-31-33-24(18)13-21(25)26(27(34)17-5-4-10-38-15-17)20-7-9-23(29(35)37-3)32-28(20)36-2/h6-9,11-14,17H,4-5,10,15H2,1-3H3,(H,31,33)
InChIKeyXIVWIOOWCNRXAJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.71
Rot. Bonds5

About methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate

methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate (PubChem CID 155285196) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
PubChem CID155285196
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Namemethyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)c(OC)n1
InChIInChI=1S/C29H27FN4O4/c1-16-11-19(6-8-22(16)30)34-25-12-18-14-31-33-24(18)13-21(25)26(27(34)17-5-4-10-38-15-17)20-7-9-23(29(35)37-3)32-28(20)36-2/h6-9,11-14,17H,4-5,10,15H2,1-3H3,(H,31,33)
InChIKeyXIVWIOOWCNRXAJ-UHFFFAOYSA-N
XLogP5.71
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate (CID 155285196) is methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate is COC(=O)c1ccc(-c2c(C3CCCOC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)c(OC)n1.
What is the InChIKey of methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
The InChIKey is XIVWIOOWCNRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-16-11-19(6-8-22(16)30)34-25-12-18-14-31-33-24(18)13-21(25)26(27(34)17-5-4-10-38-15-17)20-7-9-23(29(35)37-3)32-28(20)36-2/h6-9,11-14,17H,4-5,10,15H2,1-3H3,(H,31,33).
What are the key properties of methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate is sourced from PubChem (CID 155285196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).