1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone

C21H19F3N2O3S — CID 67229165

IUPAC1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)16-11-15-12-18(19(27)10-14-6-4-5-7-14)26(20(15)25-13-16)30(28,29)17-8-2-1-3-9-17/h1-3,8-9,11-14H,4-7,10H2
InChIKeyUGSNUIRHQKXXTN-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.06
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone

1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone (PubChem CID 67229165) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone
PubChem CID67229165
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)16-11-15-12-18(19(27)10-14-6-4-5-7-14)26(20(15)25-13-16)30(28,29)17-8-2-1-3-9-17/h1-3,8-9,11-14H,4-7,10H2
InChIKeyUGSNUIRHQKXXTN-UHFFFAOYSA-N
XLogP5.06
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone (CID 67229165) is 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)c1cc2cc(C(F)(F)F)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone?
The InChIKey is UGSNUIRHQKXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c22-21(23,24)16-11-15-12-18(19(27)10-14-6-4-5-7-14)26(20(15)25-13-16)30(28,29)17-8-2-1-3-9-17/h1-3,8-9,11-14H,4-7,10H2.
What are the key properties of 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone?
1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone has a molecular weight of 436.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanone is sourced from PubChem (CID 67229165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).