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

C22H25FN4O3 — CID 171556074

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

N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 171556074) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 171556074
• Molecular Formula: C22H25FN4O3
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.19
• IUPAC Name: N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CCCC(O)(O)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4F)ncc3c2)=CN1
• InChI: InChI=1S/C22H25FN4O3/c1-3-4-22(29,30)19-5-12(2)16(11-25-19)13-6-14-10-26-20(8-18(14)24-9-13)27-21(28)15-7-17(15)23/h5-6,8-11,15,17,19,25,29-30H,3-4,7H2,1-2H3,(H,26,27,28)
• InChIKey: PQCNRVFEWUDBGO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 107.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (CID 171556074) is N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

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

The canonical SMILES for N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is CCCC(O)(O)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4F)ncc3c2)=CN1.

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

The InChIKey is PQCNRVFEWUDBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-3-4-22(29,30)19-5-12(2)16(11-25-19)13-6-14-10-26-20(8-18(14)24-9-13)27-21(28)15-7-17(15)23/h5-6,8-11,15,17,19,25,29-30H,3-4,7H2,1-2H3,(H,26,27,28).

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

N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1,1-dihydroxybutyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171556074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).