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

C33H35FN4O4 — CID 155734472

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCCCCCCOC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)c(OC)n1
InChIInChI=1S/C33H35FN4O4/c1-20-15-23(10-12-26(20)34)38-29-16-22-18-35-37-28(22)17-25(29)30(24-11-13-27(33(39)41-3)36-32(24)40-2)31(38)21-9-7-5-4-6-8-14-42-19-21/h10-13,15-18,21H,4-9,14,19H2,1-3H3,(H,35,37)
InChIKeyBHFDEHQHKIYUTO-UHFFFAOYSA-N
MW570.67 g/mol
LogP7.27
Rot. Bonds5

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

Methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate (PubChem CID 155734472) has the molecular formula C33H35FN4O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-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-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
PubChem CID155734472
Molecular FormulaC33H35FN4O4
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Namemethyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(C3CCCCCCCOC3)n(-c3ccc(F)c(C)c3)c3cc4cn[nH]c4cc23)c(OC)n1
InChIInChI=1S/C33H35FN4O4/c1-20-15-23(10-12-26(20)34)38-29-16-22-18-35-37-28(22)17-25(29)30(24-11-13-27(33(39)41-3)36-32(24)40-2)31(38)21-9-7-5-4-6-8-14-42-19-21/h10-13,15-18,21H,4-9,14,19H2,1-3H3,(H,35,37)
InChIKeyBHFDEHQHKIYUTO-UHFFFAOYSA-N
XLogP7.27
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 57.27
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-(oxecan-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-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate (CID 155734472) is methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-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-(oxecan-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-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate is COC(=O)c1ccc(-c2c(C3CCCCCCCOC3)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-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
The InChIKey is BHFDEHQHKIYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4/c1-20-15-23(10-12-26(20)34)38-29-16-22-18-35-37-28(22)17-25(29)30(24-11-13-27(33(39)41-3)36-32(24)40-2)31(38)21-9-7-5-4-6-8-14-42-19-21/h10-13,15-18,21H,4-9,14,19H2,1-3H3,(H,35,37).
What are the key properties of Methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate?
Methyl 5-[5-(4-fluoro-3-methylphenyl)-6-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 7.27, 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-(oxecan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylate is sourced from PubChem (CID 155734472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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