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

C18H16F3N3O — CID 134962723

IUPAC(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one
SMILESO=C([C@@H](C/C=C/c1cccnc1)C(F)(F)F)N1CCc2cccnc21
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15(7-1-4-13-5-2-9-22-12-13)17(25)24-11-8-14-6-3-10-23-16(14)24/h1-6,9-10,12,15H,7-8,11H2/b4-1+/t15-/m1/s1
InChIKeyAWFDYCAQIKKBOJ-NTHKTCTLSA-N
MW347.34 g/mol
LogP3.65
Rot. Bonds4

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

(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one (PubChem CID 134962723) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one
PubChem CID134962723
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one
SMILESO=C([C@@H](C/C=C/c1cccnc1)C(F)(F)F)N1CCc2cccnc21
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)15(7-1-4-13-5-2-9-22-12-13)17(25)24-11-8-14-6-3-10-23-16(14)24/h1-6,9-10,12,15H,7-8,11H2/b4-1+/t15-/m1/s1
InChIKeyAWFDYCAQIKKBOJ-NTHKTCTLSA-N
XLogP3.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one (CID 134962723) is (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-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-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one is O=C([C@@H](C/C=C/c1cccnc1)C(F)(F)F)N1CCc2cccnc21.
What is the InChIKey of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is AWFDYCAQIKKBOJ-NTHKTCTLSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)15(7-1-4-13-5-2-9-22-12-13)17(25)24-11-8-14-6-3-10-23-16(14)24/h1-6,9-10,12,15H,7-8,11H2/b4-1+/t15-/m1/s1.
What are the key properties of (E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one?
(E,2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-5-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 347.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-pyridin-3-yl-2-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 134962723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).