1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C24H35F2N5O — CID 59463669

IUPAC1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC1CCC[C@H]2CN(C(=O)CN3CCc4nc(N5CCC(F)(F)CC5)ccc4C3)CCN12
InChIInChI=1S/C24H35F2N5O/c1-18-3-2-4-20-16-30(13-14-31(18)20)23(32)17-28-10-7-21-19(15-28)5-6-22(27-21)29-11-8-24(25,26)9-12-29/h5-6,18,20H,2-4,7-17H2,1H3/t18?,20-/m0/s1
InChIKeyHPKYFJCMXOKTQU-IJHRGXPZSA-N
MW447.57 g/mol
LogP2.76
Rot. Bonds3

About 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 59463669) has the molecular formula C24H35F2N5O and a molecular weight of 447.57 g/mol. Its IUPAC name is 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID59463669
Molecular FormulaC24H35F2N5O
Molecular Weight447.57 g/mol
Exact Mass447.28
IUPAC Name1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCC1CCC[C@H]2CN(C(=O)CN3CCc4nc(N5CCC(F)(F)CC5)ccc4C3)CCN12
InChIInChI=1S/C24H35F2N5O/c1-18-3-2-4-20-16-30(13-14-31(18)20)23(32)17-28-10-7-21-19(15-28)5-6-22(27-21)29-11-8-24(25,26)9-12-29/h5-6,18,20H,2-4,7-17H2,1H3/t18?,20-/m0/s1
InChIKeyHPKYFJCMXOKTQU-IJHRGXPZSA-N
XLogP2.76
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 59463669) is 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CC1CCC[C@H]2CN(C(=O)CN3CCc4nc(N5CCC(F)(F)CC5)ccc4C3)CCN12.
What is the InChIKey of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is HPKYFJCMXOKTQU-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H35F2N5O/c1-18-3-2-4-20-16-30(13-14-31(18)20)23(32)17-28-10-7-21-19(15-28)5-6-22(27-21)29-11-8-24(25,26)9-12-29/h5-6,18,20H,2-4,7-17H2,1H3/t18?,20-/m0/s1.
What are the key properties of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 447.57 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-[2-(4,4-difluoropiperidin-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 59463669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).