5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole

C21H19F3N4O — CID 168926695

IUPAC5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole
SMILESCN1CCC(c2c(C(F)(F)F)[nH]c3ncc4cc(-c5cnco5)ccc4c23)CC1
InChIInChI=1S/C21H19F3N4O/c1-28-6-4-12(5-7-28)17-18-15-3-2-13(16-10-25-11-29-16)8-14(15)9-26-20(18)27-19(17)21(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,26,27)
InChIKeyPMDXKKDLMHPXQG-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.20
Rot. Bonds2

About 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole

5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole (PubChem CID 168926695) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole
PubChem CID168926695
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole
SMILESCN1CCC(c2c(C(F)(F)F)[nH]c3ncc4cc(-c5cnco5)ccc4c23)CC1
InChIInChI=1S/C21H19F3N4O/c1-28-6-4-12(5-7-28)17-18-15-3-2-13(16-10-25-11-29-16)8-14(15)9-26-20(18)27-19(17)21(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,26,27)
InChIKeyPMDXKKDLMHPXQG-UHFFFAOYSA-N
XLogP5.20
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole?
The IUPAC name of 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole (CID 168926695) is 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole.
What is the SMILES notation for 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole?
The canonical SMILES for 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole is CN1CCC(c2c(C(F)(F)F)[nH]c3ncc4cc(-c5cnco5)ccc4c23)CC1.
What is the InChIKey of 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole?
The InChIKey is PMDXKKDLMHPXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-28-6-4-12(5-7-28)17-18-15-3-2-13(16-10-25-11-29-16)8-14(15)9-26-20(18)27-19(17)21(22,23)24/h2-3,8-12H,4-7H2,1H3,(H,26,27).
What are the key properties of 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole?
5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole has a molecular weight of 400.40 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-7-yl]-1,3-oxazole is sourced from PubChem (CID 168926695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).