(2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C15H13BrF2N6OS — CID 155441440

About (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 155441440) has the molecular formula C15H13BrF2N6OS and a molecular weight of 443.28 g/mol. Its IUPAC name is (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
• PubChem CID: 155441440
• Molecular Formula: C15H13BrF2N6OS
• Molecular Weight: 443.28 g/mol
• Exact Mass: 442.00
• IUPAC Name: (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1cnc(Br)s1)N1CCC[C@H](c2cc(C(F)F)nc3ncnn23)C1
• InChI: InChI=1S/C15H13BrF2N6OS/c16-14-19-5-11(26-14)13(25)23-3-1-2-8(6-23)10-4-9(12(17)18)22-15-20-7-21-24(10)15/h4-5,7-8,12H,1-3,6H2/t8-/m0/s1
• InChIKey: UHVPOYLADKMIKG-QMMMGPOBSA-N
• XLogP: 3.30
• TPSA: 76.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.28
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?

The IUPAC name of (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 155441440) is (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is O=C(c1cnc(Br)s1)N1CCC[C@H](c2cc(C(F)F)nc3ncnn23)C1.

What is the InChIKey of (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?

The InChIKey is UHVPOYLADKMIKG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13BrF2N6OS/c16-14-19-5-11(26-14)13(25)23-3-1-2-8(6-23)10-4-9(12(17)18)22-15-20-7-21-24(10)15/h4-5,7-8,12H,1-3,6H2/t8-/m0/s1.

What are the key properties of (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?

(2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 443.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromo-1,3-thiazol-5-yl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).