2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid

C27H19FN4O4 — CID 56592772

IUPAC2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C27H19FN4O4/c1-32-21-14-30-20-12-22(35-2)23(36-26(27(33)34)17-7-9-18(28)10-8-17)11-19(20)24(21)25(31-32)16-5-3-15(13-29)4-6-16/h3-12,14,26H,1-2H3,(H,33,34)
InChIKeyXMXKRBXWDVMBTM-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.01
Rot. Bonds6

About 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid

2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid (PubChem CID 56592772) has the molecular formula C27H19FN4O4 and a molecular weight of 482.47 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid
PubChem CID56592772
Molecular FormulaC27H19FN4O4
Molecular Weight482.47 g/mol
Exact Mass482.14
IUPAC Name2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C27H19FN4O4/c1-32-21-14-30-20-12-22(35-2)23(36-26(27(33)34)17-7-9-18(28)10-8-17)11-19(20)24(21)25(31-32)16-5-3-15(13-29)4-6-16/h3-12,14,26H,1-2H3,(H,33,34)
InChIKeyXMXKRBXWDVMBTM-UHFFFAOYSA-N
XLogP5.01
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid (CID 56592772) is 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid?
The InChIKey is XMXKRBXWDVMBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O4/c1-32-21-14-30-20-12-22(35-2)23(36-26(27(33)34)17-7-9-18(28)10-8-17)11-19(20)24(21)25(31-32)16-5-3-15(13-29)4-6-16/h3-12,14,26H,1-2H3,(H,33,34).
What are the key properties of 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid?
2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid has a molecular weight of 482.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-8-yl]oxy-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 56592772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).