(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H23F3N4O2 — CID 90445463

IUPAC(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H23F3N4O2/c1-2-33-19-10-7-14-5-3-4-6-16(14)22(19)23(32)31-15-8-9-18(31)17(11-15)30-21-13-28-20(12-29-21)24(25,26)27/h3-7,10,12-13,15,17-18H,2,8-9,11H2,1H3,(H,29,30)
InChIKeyTYELYEKZAHALAN-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.90
Rot. Bonds5

About (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445463) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445463
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H23F3N4O2/c1-2-33-19-10-7-14-5-3-4-6-16(14)22(19)23(32)31-15-8-9-18(31)17(11-15)30-21-13-28-20(12-29-21)24(25,26)27/h3-7,10,12-13,15,17-18H,2,8-9,11H2,1H3,(H,29,30)
InChIKeyTYELYEKZAHALAN-UHFFFAOYSA-N
XLogP4.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445463) is (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ccc2ccccc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is TYELYEKZAHALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-2-33-19-10-7-14-5-3-4-6-16(14)22(19)23(32)31-15-8-9-18(31)17(11-15)30-21-13-28-20(12-29-21)24(25,26)27/h3-7,10,12-13,15,17-18H,2,8-9,11H2,1H3,(H,29,30).
What are the key properties of (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 456.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxynaphthalen-1-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).