5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

C18H17BrF3N5OS — CID 131985276

IUPAC5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESC[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17BrF3N5OS/c1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22/h2-3,8-11H,4-7H2,1H3/t10-/m0/s1
InChIKeyKUFJWJAFNVXEIP-JTQLQIEISA-N
MW488.33 g/mol
LogP4.95
Rot. Bonds4

About 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine

5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 131985276) has the molecular formula C18H17BrF3N5OS and a molecular weight of 488.33 g/mol. Its IUPAC name is 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID131985276
Molecular FormulaC18H17BrF3N5OS
Molecular Weight488.33 g/mol
Exact Mass487.03
IUPAC Name5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
SMILESC[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17BrF3N5OS/c1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22/h2-3,8-11H,4-7H2,1H3/t10-/m0/s1
InChIKeyKUFJWJAFNVXEIP-JTQLQIEISA-N
XLogP4.95
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine (CID 131985276) is 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is C[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is KUFJWJAFNVXEIP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17BrF3N5OS/c1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22/h2-3,8-11H,4-7H2,1H3/t10-/m0/s1.
What are the key properties of 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine?
5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 488.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 131985276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).