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

C22H15ClF3N3O — CID 58338451

IUPAC[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(CCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H15ClF3N3O/c23-14-6-3-13(4-7-14)5-8-15-9-10-17(20(29-15)22(24,25)26)19(30)18-12-28-21-16(18)2-1-11-27-21/h1-4,6-7,9-12H,5,8H2,(H,27,28)
InChIKeyDVWLAZLDTVWKAE-UHFFFAOYSA-N
MW429.83 g/mol
LogP5.65
Rot. Bonds5

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

[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58338451) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58338451
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(CCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C22H15ClF3N3O/c23-14-6-3-13(4-7-14)5-8-15-9-10-17(20(29-15)22(24,25)26)19(30)18-12-28-21-16(18)2-1-11-27-21/h1-4,6-7,9-12H,5,8H2,(H,27,28)
InChIKeyDVWLAZLDTVWKAE-UHFFFAOYSA-N
XLogP5.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58338451) is [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1ccc(CCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is DVWLAZLDTVWKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c23-14-6-3-13(4-7-14)5-8-15-9-10-17(20(29-15)22(24,25)26)19(30)18-12-28-21-16(18)2-1-11-27-21/h1-4,6-7,9-12H,5,8H2,(H,27,28).
What are the key properties of [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 429.83 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-chlorophenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58338451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).