N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide

C26H19ClFN7O2 — CID 171853225

IUPACN-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C26H19ClFN7O2/c1-14-4-3-5-21(32-14)37-20-11-8-17(12-19(20)28)22-23(34-35-24(22)25(29)30-13-31-35)16-6-9-18(10-7-16)33-26(36)15(2)27/h3-13H,2H2,1H3,(H,33,36)(H2,29,30,31)
InChIKeyKZADWLWJYHLMJX-UHFFFAOYSA-N
MW515.94 g/mol
LogP5.37
Rot. Bonds6

About N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide

N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide (PubChem CID 171853225) has the molecular formula C26H19ClFN7O2 and a molecular weight of 515.94 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide
PubChem CID171853225
Molecular FormulaC26H19ClFN7O2
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC NameN-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C26H19ClFN7O2/c1-14-4-3-5-21(32-14)37-20-11-8-17(12-19(20)28)22-23(34-35-24(22)25(29)30-13-31-35)16-6-9-18(10-7-16)33-26(36)15(2)27/h3-13H,2H2,1H3,(H,33,36)(H2,29,30,31)
InChIKeyKZADWLWJYHLMJX-UHFFFAOYSA-N
XLogP5.37
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide (CID 171853225) is N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)c(F)c2)cc1.
What is the InChIKey of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide?
The InChIKey is KZADWLWJYHLMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN7O2/c1-14-4-3-5-21(32-14)37-20-11-8-17(12-19(20)28)22-23(34-35-24(22)25(29)30-13-31-35)16-6-9-18(10-7-16)33-26(36)15(2)27/h3-13H,2H2,1H3,(H,33,36)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide?
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide has a molecular weight of 515.94 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 171853225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).