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

C21H23F3N4OS — CID 135923058

IUPAC4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESFC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)18-12-30-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-1-3-15(4-2-13)28-5-7-29-8-6-28/h9-13,15H,1-8H2,(H,25,26)
InChIKeyHRHVMGDXDJZSJH-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.06
Rot. Bonds3

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

4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 135923058) has the molecular formula C21H23F3N4OS and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
PubChem CID135923058
Molecular FormulaC21H23F3N4OS
Molecular Weight436.50 g/mol
Exact Mass436.15
IUPAC Name4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
SMILESFC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1
InChIInChI=1S/C21H23F3N4OS/c22-21(23,24)18-12-30-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-1-3-15(4-2-13)28-5-7-29-8-6-28/h9-13,15H,1-8H2,(H,25,26)
InChIKeyHRHVMGDXDJZSJH-UHFFFAOYSA-N
XLogP5.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The IUPAC name of 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 135923058) is 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The canonical SMILES for 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.
What is the InChIKey of 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
The InChIKey is HRHVMGDXDJZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4OS/c22-21(23,24)18-12-30-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-1-3-15(4-2-13)28-5-7-29-8-6-28/h9-13,15H,1-8H2,(H,25,26).
What are the key properties of 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?
4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 436.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 135923058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).