8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one

C25H31F2N5O3 — CID 164619005

About 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one

8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one (PubChem CID 164619005) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one.

Molecular Properties

• Compound Name: 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one
• PubChem CID: 164619005
• Molecular Formula: C25H31F2N5O3
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.24
• IUPAC Name: 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one
• SMILES: C=CCCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
• InChI: InChI=1S/C25H31F2N5O3/c1-2-3-4-17-13-19-20(16-7-11-35-12-8-16)14-29-22(21(19)31-23(17)33)30-18-5-9-32(10-6-18)24(34)25(26,27)15-28/h2,7,13-14,18H,1,3-6,8-12,15,28H2,(H,29,30)(H,31,33)
• InChIKey: ICEVJGDKOVBVQU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one?

The IUPAC name of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one (CID 164619005) is 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one.

What is the SMILES notation for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one?

The canonical SMILES for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one is C=CCCc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O.

What is the InChIKey of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one?

The InChIKey is ICEVJGDKOVBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-2-3-4-17-13-19-20(16-7-11-35-12-8-16)14-29-22(21(19)31-23(17)33)30-18-5-9-32(10-6-18)24(34)25(26,27)15-28/h2,7,13-14,18H,1,3-6,8-12,15,28H2,(H,29,30)(H,31,33).

What are the key properties of 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one?

8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one has a molecular weight of 487.55 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(3-amino-2,2-difluoropropanoyl)piperidin-4-yl]amino]-3-but-3-enyl-5-(3,6-dihydro-2H-pyran-4-yl)-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 164619005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).