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

C19H17N7O2 — CID 135329569

IUPACN-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1
InChIInChI=1S/C19H17N7O2/c1-3-17(27)21-13-6-4-7-15(10-13)28-18-16-8-5-9-26(16)24-19(23-18)22-14-11-20-25(2)12-14/h3-12H,1H2,2H3,(H,21,27)(H,22,24)
InChIKeyUDXMWKFXUGWQQL-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.12
Rot. Bonds6

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

N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329569) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[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-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329569
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC NameN-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1
InChIInChI=1S/C19H17N7O2/c1-3-17(27)21-13-6-4-7-15(10-13)28-18-16-8-5-9-26(16)24-19(23-18)22-14-11-20-25(2)12-14/h3-12H,1H2,2H3,(H,21,27)(H,22,24)
InChIKeyUDXMWKFXUGWQQL-UHFFFAOYSA-N
XLogP3.12
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.12
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-[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-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329569) is N-[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-[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-[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)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nn3cccc23)c1.
What is the InChIKey of N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is UDXMWKFXUGWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-3-17(27)21-13-6-4-7-15(10-13)28-18-16-8-5-9-26(16)24-19(23-18)22-14-11-20-25(2)12-14/h3-12H,1H2,2H3,(H,21,27)(H,22,24).
What are the key properties of N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[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 375.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 135329569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).