1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

About 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 170794334) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name	1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID	170794334
Molecular Formula	C24H26F4N6O2
Molecular Weight	506.50 g/mol
Exact Mass	506.21
IUPAC Name	1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILES	CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(C(=C/N)/C=N/C(F)F)nc2C1
InChI	InChI=1S/C24H26F4N6O2/c1-14(35)34-9-6-19-20(13-34)31-22(15(11-29)12-30-24(27)28)23(32-19)33-7-4-17(5-8-33)36-21-3-2-16(25)10-18(21)26/h2-3,10-12,17,24H,4-9,13,29H2,1H3/b15-11+,30-12+
InChIKey	VPPHFLLLAFDKOK-KCXVRGMASA-N
XLogP	3.30
TPSA	96.94 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The IUPAC name of 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 170794334) is 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

What is the SMILES notation for 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The canonical SMILES for 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(C(=C/N)/C=N/C(F)F)nc2C1.

What is the InChIKey of 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

The InChIKey is VPPHFLLLAFDKOK-KCXVRGMASA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-14(35)34-9-6-19-20(13-34)31-22(15(11-29)12-30-24(27)28)23(32-19)33-7-4-17(5-8-33)36-21-3-2-16(25)10-18(21)26/h2-3,10-12,17,24H,4-9,13,29H2,1H3/b15-11+,30-12+.

What are the key properties of 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?

1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 506.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 170794334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).