methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C29H33FN6O3 — CID 137302058

IUPACmethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C(C(=O)OC)C4)n[nH]c2c1
InChIInChI=1S/C29H33FN6O3/c1-4-16-12-26(37)21(30)13-20(16)17-5-6-19-22(11-17)33-34-27(19)28-31-23-14-25(29(38)39-3)36(15-24(23)32-28)18-7-9-35(2)10-8-18/h5-6,11-13,18,25,37H,4,7-10,14-15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyQKZMFCPUIBNHMR-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.02
Rot. Bonds5

About methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 137302058) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID137302058
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Namemethyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C(C(=O)OC)C4)n[nH]c2c1
InChIInChI=1S/C29H33FN6O3/c1-4-16-12-26(37)21(30)13-20(16)17-5-6-19-22(11-17)33-34-27(19)28-31-23-14-25(29(38)39-3)36(15-24(23)32-28)18-7-9-35(2)10-8-18/h5-6,11-13,18,25,37H,4,7-10,14-15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyQKZMFCPUIBNHMR-UHFFFAOYSA-N
XLogP4.02
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 137302058) is methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)C(C(=O)OC)C4)n[nH]c2c1.
What is the InChIKey of methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is QKZMFCPUIBNHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-4-16-12-26(37)21(30)13-20(16)17-5-6-19-22(11-17)33-34-27(19)28-31-23-14-25(29(38)39-3)36(15-24(23)32-28)18-7-9-35(2)10-8-18/h5-6,11-13,18,25,37H,4,7-10,14-15H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 137302058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).