2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile

C26H22F3N5O2 — CID 71277641

IUPAC2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCOCC2)ccc1-c1cc2c(Nc3ccccc3C#N)c(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C26H22F3N5O2/c1-35-23-12-17(34-8-10-36-11-9-34)6-7-18(23)22-13-19-24(32-21-5-3-2-4-16(21)14-30)20(26(27,28)29)15-31-25(19)33-22/h2-7,12-13,15H,8-11H2,1H3,(H2,31,32,33)
InChIKeyJLOBRKHPAVIWJM-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.71
Rot. Bonds5

About 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile

2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile (PubChem CID 71277641) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile
PubChem CID71277641
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile
SMILESCOc1cc(N2CCOCC2)ccc1-c1cc2c(Nc3ccccc3C#N)c(C(F)(F)F)cnc2[nH]1
InChIInChI=1S/C26H22F3N5O2/c1-35-23-12-17(34-8-10-36-11-9-34)6-7-18(23)22-13-19-24(32-21-5-3-2-4-16(21)14-30)20(26(27,28)29)15-31-25(19)33-22/h2-7,12-13,15H,8-11H2,1H3,(H2,31,32,33)
InChIKeyJLOBRKHPAVIWJM-UHFFFAOYSA-N
XLogP5.71
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile (CID 71277641) is 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile is COc1cc(N2CCOCC2)ccc1-c1cc2c(Nc3ccccc3C#N)c(C(F)(F)F)cnc2[nH]1.
What is the InChIKey of 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile?
The InChIKey is JLOBRKHPAVIWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-35-23-12-17(34-8-10-36-11-9-34)6-7-18(23)22-13-19-24(32-21-5-3-2-4-16(21)14-30)20(26(27,28)29)15-31-25(19)33-22/h2-7,12-13,15H,8-11H2,1H3,(H2,31,32,33).
What are the key properties of 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile?
2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile has a molecular weight of 493.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzonitrile is sourced from PubChem (CID 71277641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).