6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine

C15H13F4N5 — CID 51356134

IUPAC6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncnc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)c1F
InChIInChI=1S/C15H13F4N5/c1-2-10-12(16)14(23-7-22-10)21-6-8-3-9-4-11(15(17,18)19)24-13(9)20-5-8/h3-5,7H,2,6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyJRSJFFRBCQYSGE-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.69
Rot. Bonds4

About 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine

6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine (PubChem CID 51356134) has the molecular formula C15H13F4N5 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine
PubChem CID51356134
Molecular FormulaC15H13F4N5
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncnc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)c1F
InChIInChI=1S/C15H13F4N5/c1-2-10-12(16)14(23-7-22-10)21-6-8-3-9-4-11(15(17,18)19)24-13(9)20-5-8/h3-5,7H,2,6H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyJRSJFFRBCQYSGE-UHFFFAOYSA-N
XLogP3.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine (CID 51356134) is 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine is CCc1ncnc(NCc2cnc3[nH]c(C(F)(F)F)cc3c2)c1F.
What is the InChIKey of 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine?
The InChIKey is JRSJFFRBCQYSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5/c1-2-10-12(16)14(23-7-22-10)21-6-8-3-9-4-11(15(17,18)19)24-13(9)20-5-8/h3-5,7H,2,6H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine?
6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine has a molecular weight of 339.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-fluoro-N-[[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 51356134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).