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

C27H26F6N6O2 — CID 139576149

IUPACN-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C27H26F6N6O2/c1-34-25(40)18-4-2-3-5-20(18)37-21-11-24(35-12-19(21)27(31,32)33)36-16-6-7-22-23(10-16)41-14-17-13-38(8-9-39(17)22)15-26(28,29)30/h2-7,10-12,17H,8-9,13-15H2,1H3,(H,34,40)(H2,35,36,37)
InChIKeyXFBMRQWHMDMAML-UHFFFAOYSA-N
MW580.53 g/mol
LogP5.39
Rot. Bonds6

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

N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 139576149) has the molecular formula C27H26F6N6O2 and a molecular weight of 580.53 g/mol. Its IUPAC name is N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID139576149
Molecular FormulaC27H26F6N6O2
Molecular Weight580.53 g/mol
Exact Mass580.20
IUPAC NameN-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C27H26F6N6O2/c1-34-25(40)18-4-2-3-5-20(18)37-21-11-24(35-12-19(21)27(31,32)33)36-16-6-7-22-23(10-16)41-14-17-13-38(8-9-39(17)22)15-26(28,29)30/h2-7,10-12,17H,8-9,13-15H2,1H3,(H,34,40)(H2,35,36,37)
InChIKeyXFBMRQWHMDMAML-UHFFFAOYSA-N
XLogP5.39
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-2-[[2-[(3-pyridin-3-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 139575861
N-methyl-2-[[2-[[(10S)-12-methyl-8-oxa-15-thia-1,12-diazatricyclo[8.4.1.02,7]pentadeca-2(7),3,5-trien-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 142373689
N-methyl-2-[[5-methyl-2-[(3-pyridin-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
CID 159438659
2-[[2-[[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide
CID 158154060
(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
CID 159710475
2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140071
2-[[2-[(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;N-methyl-2-[[5-methyl-2-[(3-methyl-1-oxo-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-3-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide;N-methyl-2-[[5-methyl-2-[(3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-4-pyridinyl]amino]benzamide
CID 160837681
2-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 141455583
N-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 87259623
2-[[2-[(3-ethyl-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 67076041
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 25071287
N-methyl-2-[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-5-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117075706

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 139576149) is N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(CC(F)(F)F)CCN32)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is XFBMRQWHMDMAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N6O2/c1-34-25(40)18-4-2-3-5-20(18)37-21-11-24(35-12-19(21)27(31,32)33)36-16-6-7-22-23(10-16)41-14-17-13-38(8-9-39(17)22)15-26(28,29)30/h2-7,10-12,17H,8-9,13-15H2,1H3,(H,34,40)(H2,35,36,37).
What are the key properties of N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 580.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[[3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 139576149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).