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

C19H16FN7O2 — CID 135329601

IUPACN-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1
InChIInChI=1S/C19H16FN7O2/c1-3-17(28)22-12-6-7-14(20)16(9-12)29-18-15-5-4-8-27(15)25-19(24-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,28)(H,23,25)
InChIKeyYIGRVYFPFVXBOO-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.26
Rot. Bonds6

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

N-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329601) has the molecular formula C19H16FN7O2 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329601
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC NameN-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1
InChIInChI=1S/C19H16FN7O2/c1-3-17(28)22-12-6-7-14(20)16(9-12)29-18-15-5-4-8-27(15)25-19(24-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,28)(H,23,25)
InChIKeyYIGRVYFPFVXBOO-UHFFFAOYSA-N
XLogP3.26
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329601) is N-[4-fluoro-3-[2-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is YIGRVYFPFVXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c1-3-17(28)22-12-6-7-14(20)16(9-12)29-18-15-5-4-8-27(15)25-19(24-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,28)(H,23,25).
What are the key properties of N-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 393.38 g/mol, XLogP of 3.26, 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-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).