(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one

C19H17F3N2O — CID 132937016

IUPAC(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one
SMILESO=C([C@@H](C/C=C/c1ccccc1)C(F)(F)F)N1CCc2cccnc21
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16(10-4-8-14-6-2-1-3-7-14)18(25)24-13-11-15-9-5-12-23-17(15)24/h1-9,12,16H,10-11,13H2/b8-4+/t16-/m1/s1
InChIKeyASCCBJYRHWILGY-KZJSRBBCSA-N
MW346.35 g/mol
LogP4.25
Rot. Bonds4

About (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one

(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one (PubChem CID 132937016) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one
PubChem CID132937016
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one
SMILESO=C([C@@H](C/C=C/c1ccccc1)C(F)(F)F)N1CCc2cccnc21
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16(10-4-8-14-6-2-1-3-7-14)18(25)24-13-11-15-9-5-12-23-17(15)24/h1-9,12,16H,10-11,13H2/b8-4+/t16-/m1/s1
InChIKeyASCCBJYRHWILGY-KZJSRBBCSA-N
XLogP4.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Org-13011
CID 9907401
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1-[5-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
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5-keto-1-(4-methylbenzyl)-N-(5-methyl-2-pyridyl)pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one (CID 132937016) is (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one.
What is the SMILES notation for (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one is O=C([C@@H](C/C=C/c1ccccc1)C(F)(F)F)N1CCc2cccnc21.
What is the InChIKey of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is ASCCBJYRHWILGY-KZJSRBBCSA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)16(10-4-8-14-6-2-1-3-7-14)18(25)24-13-11-15-9-5-12-23-17(15)24/h1-9,12,16H,10-11,13H2/b8-4+/t16-/m1/s1.
What are the key properties of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one?
(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 346.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-phenyl-2-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 132937016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).