2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C23H19F3N8O — CID 25020434

IUPAC2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C23H19F3N8O/c1-12(13-2-3-19(28-6-13)34-10-16(35)11-34)32-22-31-7-14(5-27)20(33-22)18-9-30-21-17(18)4-15(8-29-21)23(24,25)26/h2-4,6-9,12,16,35H,10-11H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyZEHVMLOKTPURFA-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.66
Rot. Bonds5

About 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020434) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020434
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC(O)C2)nc1
InChIInChI=1S/C23H19F3N8O/c1-12(13-2-3-19(28-6-13)34-10-16(35)11-34)32-22-31-7-14(5-27)20(33-22)18-9-30-21-17(18)4-15(8-29-21)23(24,25)26/h2-4,6-9,12,16,35H,10-11H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyZEHVMLOKTPURFA-UHFFFAOYSA-N
XLogP3.66
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020434) is 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC(O)C2)nc1.
What is the InChIKey of 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZEHVMLOKTPURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-12(13-2-3-19(28-6-13)34-10-16(35)11-34)32-22-31-7-14(5-27)20(33-22)18-9-30-21-17(18)4-15(8-29-21)23(24,25)26/h2-4,6-9,12,16,35H,10-11H2,1H3,(H,29,30)(H,31,32,33).
What are the key properties of 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).