N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide

C27H28FN7O2 — CID 71695662

About N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide (PubChem CID 71695662) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 71695662
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cccn3nc(Nc4ccc(NC5CCN(C)CC5)c(F)c4)nc23)c1
• InChI: InChI=1S/C27H28FN7O2/c1-3-25(36)30-19-6-4-7-21(16-19)37-24-8-5-13-35-26(24)32-27(33-35)31-20-9-10-23(22(28)17-20)29-18-11-14-34(2)15-12-18/h3-10,13,16-18,29H,1,11-12,14-15H2,2H3,(H,30,36)(H,31,33)
• InChIKey: MWDFSPYOFKBZKA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide (CID 71695662) is N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cccn3nc(Nc4ccc(NC5CCN(C)CC5)c(F)c4)nc23)c1.

What is the InChIKey of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is MWDFSPYOFKBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-3-25(36)30-19-6-4-7-21(16-19)37-24-8-5-13-35-26(24)32-27(33-35)31-20-9-10-23(22(28)17-20)29-18-11-14-34(2)15-12-18/h3-10,13,16-18,29H,1,11-12,14-15H2,2H3,(H,30,36)(H,31,33).

What are the key properties of N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 501.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 71695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).