N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

C23H25FN4O4 — CID 171556471

About N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171556471) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 171556471
• Molecular Formula: C23H25FN4O4
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.19
• IUPAC Name: N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C/C=C/C(O)(O)C1C=C(C)C(c2cc3cnc(NC(=O)C4CC4F)cc3n(C)c2=O)=CN1
• InChI: InChI=1S/C23H25FN4O4/c1-4-5-23(31,32)19-6-12(2)16(11-25-19)14-7-13-10-26-20(9-18(13)28(3)22(14)30)27-21(29)15-8-17(15)24/h4-7,9-11,15,17,19,25,31-32H,8H2,1-3H3,(H,26,27,29)/b5-4+
• InChIKey: HRXRHYPGMJOKGI-SNAWJCMRSA-N
• XLogP: 1.75
• TPSA: 116.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (CID 171556471) is N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is C/C=C/C(O)(O)C1C=C(C)C(c2cc3cnc(NC(=O)C4CC4F)cc3n(C)c2=O)=CN1.

What is the InChIKey of N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is HRXRHYPGMJOKGI-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-4-5-23(31,32)19-6-12(2)16(11-25-19)14-7-13-10-26-20(9-18(13)28(3)22(14)30)27-21(29)15-8-17(15)24/h4-7,9-11,15,17,19,25,31-32H,8H2,1-3H3,(H,26,27,29)/b5-4+.

What are the key properties of N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(E)-1,1-dihydroxybut-2-enyl]-4-methyl-1,2-dihydropyridin-5-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).