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

C27H27F3N6O3 — CID 139575930

IUPAC2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[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)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c1-16(37)35-9-10-36-18(14-35)15-39-24-11-17(7-8-23(24)36)33-25-12-22(20(13-32-25)27(28,29)30)34-21-6-4-3-5-19(21)26(38)31-2/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,38)(H2,32,33,34)
InChIKeyLHUCUBQQOHNTID-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.38
Rot. Bonds5

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

2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 139575930) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575930
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[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)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c1-16(37)35-9-10-36-18(14-35)15-39-24-11-17(7-8-23(24)36)33-25-12-22(20(13-32-25)27(28,29)30)34-21-6-4-3-5-19(21)26(38)31-2/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,38)(H2,32,33,34)
InChIKeyLHUCUBQQOHNTID-UHFFFAOYSA-N
XLogP4.38
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[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-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575930) is 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[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-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[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)CCN32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is LHUCUBQQOHNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-16(37)35-9-10-36-18(14-35)15-39-24-11-17(7-8-23(24)36)33-25-12-22(20(13-32-25)27(28,29)30)34-21-6-4-3-5-19(21)26(38)31-2/h3-8,11-13,18H,9-10,14-15H2,1-2H3,(H,31,38)(H2,32,33,34).
What are the key properties of 2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[(3-acetyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 540.55 g/mol, XLogP of 4.38, 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-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 139575930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).