2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C27H25F3N6O4 — CID 139575906

IUPAC2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O4/c1-15(37)35-12-17-14-40-23-9-16(7-8-22(23)36(17)25(38)13-35)33-24-10-21(19(11-32-24)27(28,29)30)34-20-6-4-3-5-18(20)26(39)31-2/h3-11,17H,12-14H2,1-2H3,(H,31,39)(H2,32,33,34)
InChIKeyPWNMMPVVTXOWAF-UHFFFAOYSA-N
MW554.53 g/mol
LogP3.90
Rot. Bonds5

About 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 139575906) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575906
Molecular FormulaC27H25F3N6O4
Molecular Weight554.53 g/mol
Exact Mass554.19
IUPAC Name2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O4/c1-15(37)35-12-17-14-40-23-9-16(7-8-22(23)36(17)25(38)13-35)33-24-10-21(19(11-32-24)27(28,29)30)34-20-6-4-3-5-18(20)26(39)31-2/h3-11,17H,12-14H2,1-2H3,(H,31,39)(H2,32,33,34)
InChIKeyPWNMMPVVTXOWAF-UHFFFAOYSA-N
XLogP3.90
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575906) is 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(C(C)=O)CC(=O)N32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is PWNMMPVVTXOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c1-15(37)35-12-17-14-40-23-9-16(7-8-22(23)36(17)25(38)13-35)33-24-10-21(19(11-32-24)27(28,29)30)34-20-6-4-3-5-18(20)26(39)31-2/h3-11,17H,12-14H2,1-2H3,(H,31,39)(H2,32,33,34).
What are the key properties of 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 554.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-acetyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 139575906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).