3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide

C24H19F3N6O — CID 146293314

IUPAC3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1cc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)ccc2C)c2c(N)ncnc21
InChIInChI=1S/C24H19F3N6O/c1-3-33-12-17(20-21(28)29-13-30-22(20)33)10-9-15-11-16(8-7-14(15)2)23(34)32-19-6-4-5-18(31-19)24(25,26)27/h4-8,11-13H,3H2,1-2H3,(H2,28,29,30)(H,31,32,34)
InChIKeyNVJKADDNEVLCQL-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.41
Rot. Bonds3

About 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146293314) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146293314
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Name3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1cc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)ccc2C)c2c(N)ncnc21
InChIInChI=1S/C24H19F3N6O/c1-3-33-12-17(20-21(28)29-13-30-22(20)33)10-9-15-11-16(8-7-14(15)2)23(34)32-19-6-4-5-18(31-19)24(25,26)27/h4-8,11-13H,3H2,1-2H3,(H2,28,29,30)(H,31,32,34)
InChIKeyNVJKADDNEVLCQL-UHFFFAOYSA-N
XLogP4.41
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146293314) is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide is CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)n3)ccc2C)c2c(N)ncnc21.
What is the InChIKey of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NVJKADDNEVLCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-3-33-12-17(20-21(28)29-13-30-22(20)33)10-9-15-11-16(8-7-14(15)2)23(34)32-19-6-4-5-18(31-19)24(25,26)27/h4-8,11-13H,3H2,1-2H3,(H2,28,29,30)(H,31,32,34).
What are the key properties of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 464.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).