8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one

C27H23F3N6O2 — CID 169450745

IUPAC8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ccc(-c2ccc3[nH]c(=O)c4cnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C27H23F3N6O2/c1-38-24-7-3-17(14-32-24)16-2-5-22-19(12-16)25-20(26(37)34-22)15-33-36(25)18-4-6-23(21(13-18)27(28,29)30)35-10-8-31-9-11-35/h2-7,12-15,31H,8-11H2,1H3,(H,34,37)
InChIKeyRSCTXUZWVYMQTL-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.37
Rot. Bonds4

About 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one

8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 169450745) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID169450745
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ccc(-c2ccc3[nH]c(=O)c4cnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C27H23F3N6O2/c1-38-24-7-3-17(14-32-24)16-2-5-22-19(12-16)25-20(26(37)34-22)15-33-36(25)18-4-6-23(21(13-18)27(28,29)30)35-10-8-31-9-11-35/h2-7,12-15,31H,8-11H2,1H3,(H,34,37)
InChIKeyRSCTXUZWVYMQTL-UHFFFAOYSA-N
XLogP4.37
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 169450745) is 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one is COc1ccc(-c2ccc3[nH]c(=O)c4cnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is RSCTXUZWVYMQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-38-24-7-3-17(14-32-24)16-2-5-22-19(12-16)25-20(26(37)34-22)15-33-36(25)18-4-6-23(21(13-18)27(28,29)30)35-10-8-31-9-11-35/h2-7,12-15,31H,8-11H2,1H3,(H,34,37).
What are the key properties of 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one?
8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 520.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxy-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 169450745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).