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

C30H26F3N7O3 — CID 139575905

IUPACN-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C(F)(F)F
InChIInChI=1S/C30H26F3N7O3/c1-34-29(42)21-6-2-3-7-23(21)38-24-12-27(36-14-22(24)30(31,32)33)37-18-8-9-25-26(11-18)43-17-20-15-39(16-28(41)40(20)25)19-5-4-10-35-13-19/h2-14,20H,15-17H2,1H3,(H,34,42)(H2,36,37,38)
InChIKeyFSGKQTKNFCRDOG-UHFFFAOYSA-N
MW589.58 g/mol
LogP4.96
Rot. Bonds6

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

N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 139575905) has the molecular formula C30H26F3N7O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID139575905
Molecular FormulaC30H26F3N7O3
Molecular Weight589.58 g/mol
Exact Mass589.20
IUPAC NameN-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C(F)(F)F
InChIInChI=1S/C30H26F3N7O3/c1-34-29(42)21-6-2-3-7-23(21)38-24-12-27(36-14-22(24)30(31,32)33)37-18-8-9-25-26(11-18)43-17-20-15-39(16-28(41)40(20)25)19-5-4-10-35-13-19/h2-14,20H,15-17H2,1H3,(H,34,42)(H2,36,37,38)
InChIKeyFSGKQTKNFCRDOG-UHFFFAOYSA-N
XLogP4.96
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 139575905) is N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[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-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4cccnc4)CC(=O)N32)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is FSGKQTKNFCRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3/c1-34-29(42)21-6-2-3-7-23(21)38-24-12-27(36-14-22(24)30(31,32)33)37-18-8-9-25-26(11-18)43-17-20-15-39(16-28(41)40(20)25)19-5-4-10-35-13-19/h2-14,20H,15-17H2,1H3,(H,34,42)(H2,36,37,38).
What are the key properties of N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 589.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[(1-oxo-3-pyridin-3-yl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 139575905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).