5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide

C28H29FN8O3 — CID 130363818

IUPAC5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C28H29FN8O3/c1-16-22(17(2)40-34-16)14-35(3)28(38)20-12-18(4-5-23(20)29)25-13-21(26-27(30)31-15-33-37(25)26)24-6-9-32-36(24)19-7-10-39-11-8-19/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H2,30,31,33)
InChIKeyXUXTXHIMTBHSFR-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.21
Rot. Bonds6

About 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide

5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide (PubChem CID 130363818) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide
PubChem CID130363818
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide
SMILESCc1noc(C)c1CN(C)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C28H29FN8O3/c1-16-22(17(2)40-34-16)14-35(3)28(38)20-12-18(4-5-23(20)29)25-13-21(26-27(30)31-15-33-37(25)26)24-6-9-32-36(24)19-7-10-39-11-8-19/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H2,30,31,33)
InChIKeyXUXTXHIMTBHSFR-UHFFFAOYSA-N
XLogP4.21
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide (CID 130363818) is 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide is Cc1noc(C)c1CN(C)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1F.
What is the InChIKey of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is XUXTXHIMTBHSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-16-22(17(2)40-34-16)14-35(3)28(38)20-12-18(4-5-23(20)29)25-13-21(26-27(30)31-15-33-37(25)26)24-6-9-32-36(24)19-7-10-39-11-8-19/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H2,30,31,33).
What are the key properties of 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide?
5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 544.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 130363818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).