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

C30H28F3N7O2 — CID 139575864

IUPACN-methyl-2-[[2-[(3-pyridin-4-yl-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(c4ccncc4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C30H28F3N7O2/c1-34-29(41)22-4-2-3-5-24(22)38-25-15-28(36-16-23(25)30(31,32)33)37-19-6-7-26-27(14-19)42-18-21-17-39(12-13-40(21)26)20-8-10-35-11-9-20/h2-11,14-16,21H,12-13,17-18H2,1H3,(H,34,41)(H2,36,37,38)
InChIKeyOQQDTQLTJFWLRD-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.43
Rot. Bonds6

About N-methyl-2-[[2-[(3-pyridin-4-yl-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-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 139575864) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-methyl-2-[[2-[(3-pyridin-4-yl-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-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID139575864
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC NameN-methyl-2-[[2-[(3-pyridin-4-yl-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(c4ccncc4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C30H28F3N7O2/c1-34-29(41)22-4-2-3-5-24(22)38-25-15-28(36-16-23(25)30(31,32)33)37-19-6-7-26-27(14-19)42-18-21-17-39(12-13-40(21)26)20-8-10-35-11-9-20/h2-11,14-16,21H,12-13,17-18H2,1H3,(H,34,41)(H2,36,37,38)
InChIKeyOQQDTQLTJFWLRD-UHFFFAOYSA-N
XLogP5.43
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[[2-[(3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[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-[(3-pyridin-4-yl-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-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 139575864) is N-methyl-2-[[2-[(3-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(c4ccncc4)CCN32)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[(3-pyridin-4-yl-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 OQQDTQLTJFWLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-34-29(41)22-4-2-3-5-24(22)38-25-15-28(36-16-23(25)30(31,32)33)37-19-6-7-26-27(14-19)42-18-21-17-39(12-13-40(21)26)20-8-10-35-11-9-20/h2-11,14-16,21H,12-13,17-18H2,1H3,(H,34,41)(H2,36,37,38).
What are the key properties of N-methyl-2-[[2-[(3-pyridin-4-yl-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-pyridin-4-yl-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 575.60 g/mol, XLogP of 5.43, 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-[(3-pyridin-4-yl-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 139575864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).