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

C20H17F2N7O2 — CID 135329756

IUPACN-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1
InChIInChI=1S/C20H17F2N7O2/c1-2-18(30)24-13-5-3-6-15(9-13)31-19-16-7-4-8-29(16)27-20(26-19)25-14-10-23-28(11-14)12-17(21)22/h2-11,17H,1,12H2,(H,24,30)(H,25,27)
InChIKeySXOGXFXYQPQTKT-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.85
Rot. Bonds8

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

N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329756) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329756
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC NameN-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1
InChIInChI=1S/C20H17F2N7O2/c1-2-18(30)24-13-5-3-6-15(9-13)31-19-16-7-4-8-29(16)27-20(26-19)25-14-10-23-28(11-14)12-17(21)22/h2-11,17H,1,12H2,(H,24,30)(H,25,27)
InChIKeySXOGXFXYQPQTKT-UHFFFAOYSA-N
XLogP3.85
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.85
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-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329756) is N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1.
What is the InChIKey of N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SXOGXFXYQPQTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c1-2-18(30)24-13-5-3-6-15(9-13)31-19-16-7-4-8-29(16)27-20(26-19)25-14-10-23-28(11-14)12-17(21)22/h2-11,17H,1,12H2,(H,24,30)(H,25,27).
What are the key properties of N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 425.40 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).