1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C23H23FN4O2 — CID 73388696

IUPAC1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(F)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C23H23FN4O2/c1-23(2,29)14-28-13-18(12-26-28)15-4-5-16-11-25-22(9-17(16)8-15)27-20-7-6-19(24)10-21(20)30-3/h4-13,29H,14H2,1-3H3,(H,25,27)
InChIKeyBHXALEJPYBRMAD-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.76
Rot. Bonds6

About 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73388696) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73388696
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(F)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C23H23FN4O2/c1-23(2,29)14-28-13-18(12-26-28)15-4-5-16-11-25-22(9-17(16)8-15)27-20-7-6-19(24)10-21(20)30-3/h4-13,29H,14H2,1-3H3,(H,25,27)
InChIKeyBHXALEJPYBRMAD-UHFFFAOYSA-N
XLogP4.76
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73388696) is 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1cc(F)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is BHXALEJPYBRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-23(2,29)14-28-13-18(12-26-28)15-4-5-16-11-25-22(9-17(16)8-15)27-20-7-6-19(24)10-21(20)30-3/h4-13,29H,14H2,1-3H3,(H,25,27).
What are the key properties of 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 406.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluoro-2-methoxyanilino)isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73388696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).