isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H18F3N5O — CID 90445409

IUPACisoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cncc2ccccc12)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-10-27-19(11-26-18)28-16-7-13-5-6-17(16)29(13)20(30)15-9-25-8-12-3-1-2-4-14(12)15/h1-4,8-11,13,16-17H,5-7H2,(H,27,28)
InChIKeyXRCIVTMTDKJZTH-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.90
Rot. Bonds3

About isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445409) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445409
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Nameisoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cncc2ccccc12)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)18-10-27-19(11-26-18)28-16-7-13-5-6-17(16)29(13)20(30)15-9-25-8-12-3-1-2-4-14(12)15/h1-4,8-11,13,16-17H,5-7H2,(H,27,28)
InChIKeyXRCIVTMTDKJZTH-UHFFFAOYSA-N
XLogP3.90
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445409) is isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cncc2ccccc12)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is XRCIVTMTDKJZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)18-10-27-19(11-26-18)28-16-7-13-5-6-17(16)29(13)20(30)15-9-25-8-12-3-1-2-4-14(12)15/h1-4,8-11,13,16-17H,5-7H2,(H,27,28).
What are the key properties of isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 413.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).