2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

C22H22F2N4O2 — CID 171555325

About 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (PubChem CID 171555325) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
• PubChem CID: 171555325
• Molecular Formula: C22H22F2N4O2
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
• SMILES: C=CCC(O)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4(F)F)ncc3c2)=CN1
• InChI: InChI=1S/C22H22F2N4O2/c1-3-4-19(29)18-5-12(2)15(11-26-18)13-6-14-10-27-20(7-17(14)25-9-13)28-21(30)16-8-22(16,23)24/h3,5-7,9-11,16,18-19,26,29H,1,4,8H2,2H3,(H,27,28,30)
• InChIKey: FGNLXDSKINYLOS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide (CID 171555325) is 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is C=CCC(O)C1C=C(C)C(c2cnc3cc(NC(=O)C4CC4(F)F)ncc3c2)=CN1.

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

The InChIKey is FGNLXDSKINYLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-3-4-19(29)18-5-12(2)15(11-26-18)13-6-14-10-27-20(7-17(14)25-9-13)28-21(30)16-8-22(16,23)24/h3,5-7,9-11,16,18-19,26,29H,1,4,8H2,2H3,(H,27,28,30).

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

2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[3-[2-(1-hydroxybut-3-enyl)-4-methyl-1,2-dihydropyridin-5-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171555325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).