N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

C19H15FN6O2S — CID 135329774

IUPACN-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cc(C)ns3)nn3cccc23)c1
InChIInChI=1S/C19H15FN6O2S/c1-3-16(27)21-12-6-7-13(20)15(10-12)28-18-14-5-4-8-26(14)24-19(23-18)22-17-9-11(2)25-29-17/h3-10H,1H2,2H3,(H,21,27)(H,22,24)
InChIKeyXYLKQUBBQYONMI-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.29
Rot. Bonds6

About N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329774) has the molecular formula C19H15FN6O2S and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329774
Molecular FormulaC19H15FN6O2S
Molecular Weight410.43 g/mol
Exact Mass410.10
IUPAC NameN-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cc(C)ns3)nn3cccc23)c1
InChIInChI=1S/C19H15FN6O2S/c1-3-16(27)21-12-6-7-13(20)15(10-12)28-18-14-5-4-8-26(14)24-19(23-18)22-17-9-11(2)25-29-17/h3-10H,1H2,2H3,(H,21,27)(H,22,24)
InChIKeyXYLKQUBBQYONMI-UHFFFAOYSA-N
XLogP4.29
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329774) is N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cc(C)ns3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is XYLKQUBBQYONMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2S/c1-3-16(27)21-12-6-7-13(20)15(10-12)28-18-14-5-4-8-26(14)24-19(23-18)22-17-9-11(2)25-29-17/h3-10H,1H2,2H3,(H,21,27)(H,22,24).
What are the key properties of N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 410.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).