1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C27H33F3N8O — CID 123929476

IUPAC1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC1Nc2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nc3c2N(C2CCN(C(=O)CN(C)C)CC2)C1C
InChIInChI=1S/C27H33F3N8O/c1-15-16(2)38(18-7-9-37(10-8-18)23(39)14-36(3)4)25-22(34-15)13-32-21-6-5-20(35-24(21)25)17-11-19(27(28,29)30)26(31)33-12-17/h5-6,11-13,15-16,18,34H,7-10,14H2,1-4H3,(H2,31,33)
InChIKeyVOSAGTWGHZPQCW-UHFFFAOYSA-N
MW542.61 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 123929476) has the molecular formula C27H33F3N8O and a molecular weight of 542.61 g/mol. Its IUPAC name is 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID123929476
Molecular FormulaC27H33F3N8O
Molecular Weight542.61 g/mol
Exact Mass542.27
IUPAC Name1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC1Nc2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nc3c2N(C2CCN(C(=O)CN(C)C)CC2)C1C
InChIInChI=1S/C27H33F3N8O/c1-15-16(2)38(18-7-9-37(10-8-18)23(39)14-36(3)4)25-22(34-15)13-32-21-6-5-20(35-24(21)25)17-11-19(27(28,29)30)26(31)33-12-17/h5-6,11-13,15-16,18,34H,7-10,14H2,1-4H3,(H2,31,33)
InChIKeyVOSAGTWGHZPQCW-UHFFFAOYSA-N
XLogP3.85
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 123929476) is 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CC1Nc2cnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)nc3c2N(C2CCN(C(=O)CN(C)C)CC2)C1C.
What is the InChIKey of 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is VOSAGTWGHZPQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O/c1-15-16(2)38(18-7-9-37(10-8-18)23(39)14-36(3)4)25-22(34-15)13-32-21-6-5-20(35-24(21)25)17-11-19(27(28,29)30)26(31)33-12-17/h5-6,11-13,15-16,18,34H,7-10,14H2,1-4H3,(H2,31,33).
What are the key properties of 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 542.61 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2,3-dimethyl-3,4-dihydro-2H-pyrazino[2,3-c][1,5]naphthyridin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 123929476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).