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

C24H24F3N7O2 — CID 130363506

IUPAC5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide
SMILESCN(CC(F)F)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C24H24F3N7O2/c1-32(12-21(26)27)24(35)16-10-14(2-3-18(16)25)20-11-17(22-23(28)29-13-31-34(20)22)19-4-7-30-33(19)15-5-8-36-9-6-15/h2-4,7,10-11,13,15,21H,5-6,8-9,12H2,1H3,(H2,28,29,31)
InChIKeyYADCEEDESDOWBK-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.67
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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide (PubChem CID 130363506) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide
PubChem CID130363506
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide
SMILESCN(CC(F)F)C(=O)c1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C24H24F3N7O2/c1-32(12-21(26)27)24(35)16-10-14(2-3-18(16)25)20-11-17(22-23(28)29-13-31-34(20)22)19-4-7-30-33(19)15-5-8-36-9-6-15/h2-4,7,10-11,13,15,21H,5-6,8-9,12H2,1H3,(H2,28,29,31)
InChIKeyYADCEEDESDOWBK-UHFFFAOYSA-N
XLogP3.67
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide (CID 130363506) is 5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide is CN(CC(F)F)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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide?
The InChIKey is YADCEEDESDOWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-32(12-21(26)27)24(35)16-10-14(2-3-18(16)25)20-11-17(22-23(28)29-13-31-34(20)22)19-4-7-30-33(19)15-5-8-36-9-6-15/h2-4,7,10-11,13,15,21H,5-6,8-9,12H2,1H3,(H2,28,29,31).
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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide has a molecular weight of 499.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,2-difluoroethyl)-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 130363506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).