(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22F3N5O2 — CID 90445398

IUPAC(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc2cccnc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F3N5O2/c1-2-33-17-8-5-13-4-3-9-27-21(13)20(17)22(32)31-14-6-7-16(31)15(10-14)30-19-12-28-18(11-29-19)23(24,25)26/h3-5,8-9,11-12,14-16H,2,6-7,10H2,1H3,(H,29,30)
InChIKeyXKBFNLRWKVPWCD-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.30
Rot. Bonds5

About (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445398) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445398
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc2cccnc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F3N5O2/c1-2-33-17-8-5-13-4-3-9-27-21(13)20(17)22(32)31-14-6-7-16(31)15(10-14)30-19-12-28-18(11-29-19)23(24,25)26/h3-5,8-9,11-12,14-16H,2,6-7,10H2,1H3,(H,29,30)
InChIKeyXKBFNLRWKVPWCD-UHFFFAOYSA-N
XLogP4.30
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445398) is (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ccc2cccnc2c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is XKBFNLRWKVPWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-2-33-17-8-5-13-4-3-9-27-21(13)20(17)22(32)31-14-6-7-16(31)15(10-14)30-19-12-28-18(11-29-19)23(24,25)26/h3-5,8-9,11-12,14-16H,2,6-7,10H2,1H3,(H,29,30).
What are the key properties of (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxyquinolin-8-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).