2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C27H27F3N4O2S2 — CID 59239673

IUPAC2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21
InChIInChI=1S/C27H27F3N4O2S2/c28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33/h1-3,6-7,14-18,20H,4-5,8-13H2
InChIKeyRQIWGUIPEYSEDF-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.54
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 59239673) has the molecular formula C27H27F3N4O2S2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID59239673
Molecular FormulaC27H27F3N4O2S2
Molecular Weight560.67 g/mol
Exact Mass560.15
IUPAC Name2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21
InChIInChI=1S/C27H27F3N4O2S2/c28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33/h1-3,6-7,14-18,20H,4-5,8-13H2
InChIKeyRQIWGUIPEYSEDF-UHFFFAOYSA-N
XLogP6.54
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 59239673) is 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is RQIWGUIPEYSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S2/c28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33/h1-3,6-7,14-18,20H,4-5,8-13H2.
What are the key properties of 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 560.67 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 59239673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).