2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine

C27H29F3N4O3S2 — CID 143731531

IUPAC2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine
SMILESC1CCC(N2CCOCC2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cccnc21
InChIInChI=1S/C17H10F3N3O2S2.C10H19NO/c18-17(19,20)14-10-26-16(22-14)13-9-23(15-12(13)7-4-8-21-15)27(24,25)11-5-2-1-3-6-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-10H;10H,1-9H2
InChIKeyUYSCRJGCJRDMIG-UHFFFAOYSA-N
MW578.68 g/mol
LogP6.07
Rot. Bonds4

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine (PubChem CID 143731531) has the molecular formula C27H29F3N4O3S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine
PubChem CID143731531
Molecular FormulaC27H29F3N4O3S2
Molecular Weight578.68 g/mol
Exact Mass578.16
IUPAC Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine
SMILESC1CCC(N2CCOCC2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cccnc21
InChIInChI=1S/C17H10F3N3O2S2.C10H19NO/c18-17(19,20)14-10-26-16(22-14)13-9-23(15-12(13)7-4-8-21-15)27(24,25)11-5-2-1-3-6-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-10H;10H,1-9H2
InChIKeyUYSCRJGCJRDMIG-UHFFFAOYSA-N
XLogP6.07
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-[2-(1,3-Benzothiazol-2-yl)pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 2998835
4-(1,3-benzothiazol-2-yl)-N-(6-morpholin-4-yl-3-pyridinyl)thiophene-2-sulfonamide
CID 11496276
US9670204, 88 N-(2-ethyl-6-(1-(3-morpholinopropyl-sulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446640
US9670204, 91 N-(2-ethyl-6-(1-(2-morpholinoethylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90446833
N-[[(2S)-4-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]morpholin-2-yl]methyl]methanesulfonamide
CID 139344495
2-[5-Fluoro-1-(2-methoxyethyl)indol-3-yl]-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 145977182
4-[4-[3-[4-(1-Methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine;hydrobromide
CID 168289352
4-[4-[5-Fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine;hydrobromide
CID 168292797
4-[2-[5-Fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]ethyl]morpholine;hydrobromide
CID 168296064
US9670204, 95 3-(4-(2-ethyl-3-((5-fluoro-4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-ylsulfonyl)propan-1-ol
CID 78426570
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]morpholine
CID 75400535
(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 177380512

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine (CID 143731531) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine is C1CCC(N2CCOCC2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cccnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine?
The InChIKey is UYSCRJGCJRDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O2S2.C10H19NO/c18-17(19,20)14-10-26-16(22-14)13-9-23(15-12(13)7-4-8-21-15)27(24,25)11-5-2-1-3-6-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-10H;10H,1-9H2.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine?
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine has a molecular weight of 578.68 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-cyclohexylmorpholine is sourced from PubChem (CID 143731531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).