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

C26H22F4N8 — CID 25020268

IUPAC2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-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(F)(C3CC3)C2)nc1
InChIInChI=1S/C26H22F4N8/c1-14(15-2-5-21(32-8-15)38-12-25(27,13-38)17-3-4-17)36-24-35-9-16(7-31)22(37-24)20-11-34-23-19(20)6-18(10-33-23)26(28,29)30/h2,5-6,8-11,14,17H,3-4,12-13H2,1H3,(H,33,34)(H,35,36,37)
InChIKeyZOUJYDSKHZJMRL-UHFFFAOYSA-N
MW522.51 g/mol
LogP5.42
Rot. Bonds6

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

2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020268) has the molecular formula C26H22F4N8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-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-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020268
Molecular FormulaC26H22F4N8
Molecular Weight522.51 g/mol
Exact Mass522.19
IUPAC Name2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-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(F)(C3CC3)C2)nc1
InChIInChI=1S/C26H22F4N8/c1-14(15-2-5-21(32-8-15)38-12-25(27,13-38)17-3-4-17)36-24-35-9-16(7-31)22(37-24)20-11-34-23-19(20)6-18(10-33-23)26(28,29)30/h2,5-6,8-11,14,17H,3-4,12-13H2,1H3,(H,33,34)(H,35,36,37)
InChIKeyZOUJYDSKHZJMRL-UHFFFAOYSA-N
XLogP5.42
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-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-cyclopropyl-3-fluoroazetidin-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-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020268) is 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-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-cyclopropyl-3-fluoroazetidin-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-cyclopropyl-3-fluoroazetidin-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(F)(C3CC3)C2)nc1.
What is the InChIKey of 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZOUJYDSKHZJMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N8/c1-14(15-2-5-21(32-8-15)38-12-25(27,13-38)17-3-4-17)36-24-35-9-16(7-31)22(37-24)20-11-34-23-19(20)6-18(10-33-23)26(28,29)30/h2,5-6,8-11,14,17H,3-4,12-13H2,1H3,(H,33,34)(H,35,36,37).
What are the key properties of 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 522.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).