(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C20H21F3N4O2 — CID 58911652

IUPAC(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCOc1ncc(C)cc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C20H21F3N4O2/c1-3-29-18-15(6-11(2)9-25-18)26-12-7-13-16-10-24-4-5-27(16)19(28)17(13)14(8-12)20(21,22)23/h6-9,16,24,26H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyTYAYOJWDWHOFSB-INIZCTEOSA-N
MW406.41 g/mol
LogP3.65
Rot. Bonds4

About (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911652) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911652
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCOc1ncc(C)cc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C20H21F3N4O2/c1-3-29-18-15(6-11(2)9-25-18)26-12-7-13-16-10-24-4-5-27(16)19(28)17(13)14(8-12)20(21,22)23/h6-9,16,24,26H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyTYAYOJWDWHOFSB-INIZCTEOSA-N
XLogP3.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911652) is (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CCOc1ncc(C)cc1Nc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is TYAYOJWDWHOFSB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-3-29-18-15(6-11(2)9-25-18)26-12-7-13-16-10-24-4-5-27(16)19(28)17(13)14(8-12)20(21,22)23/h6-9,16,24,26H,3-5,10H2,1-2H3/t16-/m0/s1.
What are the key properties of (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 406.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-[(2-ethoxy-5-methyl-3-pyridinyl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).