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

C26H27F3N6O2 — CID 139575881

IUPAC2-[[2-[[(4aS)-3-methyl-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)OC[C@@H]2CN(C)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C26H27F3N6O2/c1-30-25(36)18-5-3-4-6-20(18)33-21-12-24(31-13-19(21)26(27,28)29)32-16-7-8-22-23(11-16)37-15-17-14-34(2)9-10-35(17)22/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,30,36)(H2,31,32,33)/t17-/m0/s1
InChIKeyKSYRZCFEEVYOTJ-KRWDZBQOSA-N
MW512.54 g/mol
LogP4.46
Rot. Bonds5

About 2-[[2-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-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 139575881) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2-[[2-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575881
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name2-[[2-[[(4aS)-3-methyl-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)OC[C@@H]2CN(C)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C26H27F3N6O2/c1-30-25(36)18-5-3-4-6-20(18)33-21-12-24(31-13-19(21)26(27,28)29)32-16-7-8-22-23(11-16)37-15-17-14-34(2)9-10-35(17)22/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,30,36)(H2,31,32,33)/t17-/m0/s1
InChIKeyKSYRZCFEEVYOTJ-KRWDZBQOSA-N
XLogP4.46
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[(4aS)-3-methyl-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

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 2-[[2-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575881) is 2-[[2-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-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)OC[C@@H]2CN(C)CCN32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[[(4aS)-3-methyl-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 KSYRZCFEEVYOTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-30-25(36)18-5-3-4-6-20(18)33-21-12-24(31-13-19(21)26(27,28)29)32-16-7-8-22-23(11-16)37-15-17-14-34(2)9-10-35(17)22/h3-8,11-13,17H,9-10,14-15H2,1-2H3,(H,30,36)(H2,31,32,33)/t17-/m0/s1.
What are the key properties of 2-[[2-[[(4aS)-3-methyl-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-[[(4aS)-3-methyl-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 512.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4aS)-3-methyl-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 139575881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).