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

C31H36F3N7O2 — CID 139575927

IUPAC2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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(C4CCN(C)CC4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N7O2/c1-35-30(42)23-5-3-4-6-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-7-8-27-28(15-20)43-19-22-18-40(13-14-41(22)27)21-9-11-39(2)12-10-21/h3-8,15-17,21-22H,9-14,18-19H2,1-2H3,(H,35,42)(H2,36,37,38)/t22-/m0/s1
InChIKeyVCXRZSMVEUFKOP-QFIPXVFZSA-N
MW595.67 g/mol
LogP4.92
Rot. Bonds6

About 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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 139575927) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575927
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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(C4CCN(C)CC4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N7O2/c1-35-30(42)23-5-3-4-6-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-7-8-27-28(15-20)43-19-22-18-40(13-14-41(22)27)21-9-11-39(2)12-10-21/h3-8,15-17,21-22H,9-14,18-19H2,1-2H3,(H,35,42)(H2,36,37,38)/t22-/m0/s1
InChIKeyVCXRZSMVEUFKOP-QFIPXVFZSA-N
XLogP4.92
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575927) is 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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(C4CCN(C)CC4)CCN32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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 VCXRZSMVEUFKOP-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-35-30(42)23-5-3-4-6-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-7-8-27-28(15-20)43-19-22-18-40(13-14-41(22)27)21-9-11-39(2)12-10-21/h3-8,15-17,21-22H,9-14,18-19H2,1-2H3,(H,35,42)(H2,36,37,38)/t22-/m0/s1.
What are the key properties of 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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 595.67 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4aS)-3-(1-methylpiperidin-4-yl)-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 139575927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).