2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide

C26H20F3N5O3 — CID 121237973

IUPAC2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCOC(C(=O)Nc1cnccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12)c1ccccc1
InChIInChI=1S/C26H20F3N5O3/c1-37-23(15-5-3-2-4-6-15)24(35)32-20-13-30-10-9-17(20)16-7-8-18-21(11-16)34(14-26(27,28)29)25(36)19-12-31-33-22(18)19/h2-13,22-23H,14H2,1H3,(H,32,35)
InChIKeyFFEMYBIONKIBLQ-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.37
Rot. Bonds6

About 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide

2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 121237973) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID121237973
Molecular FormulaC26H20F3N5O3
Molecular Weight507.47 g/mol
Exact Mass507.15
IUPAC Name2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCOC(C(=O)Nc1cnccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12)c1ccccc1
InChIInChI=1S/C26H20F3N5O3/c1-37-23(15-5-3-2-4-6-15)24(35)32-20-13-30-10-9-17(20)16-7-8-18-21(11-16)34(14-26(27,28)29)25(36)19-12-31-33-22(18)19/h2-13,22-23H,14H2,1H3,(H,32,35)
InChIKeyFFEMYBIONKIBLQ-UHFFFAOYSA-N
XLogP5.37
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide (CID 121237973) is 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide is COC(C(=O)Nc1cnccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12)c1ccccc1.
What is the InChIKey of 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is FFEMYBIONKIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-37-23(15-5-3-2-4-6-15)24(35)32-20-13-30-10-9-17(20)16-7-8-18-21(11-16)34(14-26(27,28)29)25(36)19-12-31-33-22(18)19/h2-13,22-23H,14H2,1H3,(H,32,35).
What are the key properties of 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide?
2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 507.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 121237973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).