1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone

C22H16F3N3O — CID 58086900

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13H,5,9H2,(H,26,28)
InChIKeyITKYPHNTRPXIPX-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.99
Rot. Bonds5

About 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone

1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone (PubChem CID 58086900) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
PubChem CID58086900
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13H,5,9H2,(H,26,28)
InChIKeyITKYPHNTRPXIPX-UHFFFAOYSA-N
XLogP4.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone (CID 58086900) is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone is O=C(c1ccc(CCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone?
The InChIKey is ITKYPHNTRPXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)16-7-3-14(4-8-16)5-9-17-10-6-15(12-27-17)20(29)19-13-28-21-18(19)2-1-11-26-21/h1-4,6-8,10-13H,5,9H2,(H,26,28).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone?
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone has a molecular weight of 395.38 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).