(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one

C18H18F3N5O — CID 158903791

IUPAC(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one
SMILESCc1cnc2[nH]cc(-c3cncc(N[C@H](C)C(=O)CCC(F)(F)F)n3)c2c1
InChIInChI=1S/C18H18F3N5O/c1-10-5-12-13(7-24-17(12)23-6-10)14-8-22-9-16(26-14)25-11(2)15(27)3-4-18(19,20)21/h5-9,11H,3-4H2,1-2H3,(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyJFTWSEUEXHPEHE-LLVKDONJSA-N
MW377.37 g/mol
LogP4.04
Rot. Bonds6

About (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one

(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one (PubChem CID 158903791) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one.

Molecular Properties

Compound Name(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one
PubChem CID158903791
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one
SMILESCc1cnc2[nH]cc(-c3cncc(N[C@H](C)C(=O)CCC(F)(F)F)n3)c2c1
InChIInChI=1S/C18H18F3N5O/c1-10-5-12-13(7-24-17(12)23-6-10)14-8-22-9-16(26-14)25-11(2)15(27)3-4-18(19,20)21/h5-9,11H,3-4H2,1-2H3,(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyJFTWSEUEXHPEHE-LLVKDONJSA-N
XLogP4.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one?
The IUPAC name of (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one (CID 158903791) is (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one.
What is the SMILES notation for (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one?
The canonical SMILES for (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one is Cc1cnc2[nH]cc(-c3cncc(N[C@H](C)C(=O)CCC(F)(F)F)n3)c2c1.
What is the InChIKey of (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one?
The InChIKey is JFTWSEUEXHPEHE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-10-5-12-13(7-24-17(12)23-6-10)14-8-22-9-16(26-14)25-11(2)15(27)3-4-18(19,20)21/h5-9,11H,3-4H2,1-2H3,(H,23,24)(H,25,26)/t11-/m1/s1.
What are the key properties of (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one?
(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one has a molecular weight of 377.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one is sourced from PubChem (CID 158903791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).