4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C27H27F3N4O3S2 — CID 59239663

IUPAC4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H27F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-5,14-18,20H,6-13H2
InChIKeyZXTPQJZWZNTNOV-UHFFFAOYSA-N
MW576.67 g/mol
LogP5.77
Rot. Bonds5

About 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 59239663) has the molecular formula C27H27F3N4O3S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID59239663
Molecular FormulaC27H27F3N4O3S2
Molecular Weight576.67 g/mol
Exact Mass576.15
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H27F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-5,14-18,20H,6-13H2
InChIKeyZXTPQJZWZNTNOV-UHFFFAOYSA-N
XLogP5.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 59239663) is 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is ZXTPQJZWZNTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S2/c28-27(29,30)24-17-38-26(32-24)23-16-34(39(35,36)21-4-2-1-3-5-21)25-22(23)14-19(15-31-25)18-6-8-20(9-7-18)33-10-12-37-13-11-33/h1-5,14-18,20H,6-13H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 576.67 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 59239663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).