methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate

C30H27FN4O4 — CID 155318114

IUPACmethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(OC)c3)c3cc4cn[nH]c4cc23)cc1OC
InChIInChI=1S/C30H27FN4O4/c1-30(2,10-11-32)28-27(17-6-8-20(29(36)39-5)25(13-17)37-3)21-15-23-18(16-33-34-23)12-24(21)35(28)19-7-9-22(31)26(14-19)38-4/h6-9,12-16H,10H2,1-5H3,(H,33,34)
InChIKeyRXAUXCMBHAMDKJ-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.31
Rot. Bonds7

About methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate

methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate (PubChem CID 155318114) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate
PubChem CID155318114
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Namemethyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(OC)c3)c3cc4cn[nH]c4cc23)cc1OC
InChIInChI=1S/C30H27FN4O4/c1-30(2,10-11-32)28-27(17-6-8-20(29(36)39-5)25(13-17)37-3)21-15-23-18(16-33-34-23)12-24(21)35(28)19-7-9-22(31)26(14-19)38-4/h6-9,12-16H,10H2,1-5H3,(H,33,34)
InChIKeyRXAUXCMBHAMDKJ-UHFFFAOYSA-N
XLogP6.31
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate (CID 155318114) is methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate is COC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(OC)c3)c3cc4cn[nH]c4cc23)cc1OC.
What is the InChIKey of methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate?
The InChIKey is RXAUXCMBHAMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-30(2,10-11-32)28-27(17-6-8-20(29(36)39-5)25(13-17)37-3)21-15-23-18(16-33-34-23)12-24(21)35(28)19-7-9-22(31)26(14-19)38-4/h6-9,12-16H,10H2,1-5H3,(H,33,34).
What are the key properties of methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate?
methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate has a molecular weight of 526.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoate is sourced from PubChem (CID 155318114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).