1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one

C26H32F3N7O2S — CID 172575459

About 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172575459) has the molecular formula C26H32F3N7O2S and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 172575459
• Molecular Formula: C26H32F3N7O2S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.23
• IUPAC Name: 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN([C@@H]2CN(c3cc(N4CCC5(CC4)OCCc4ncsc45)nc(C(F)(F)F)n3)[C@@H]2C)CC1
• InChI: InChI=1S/C26H32F3N7O2S/c1-3-22(37)35-11-9-33(10-12-35)19-15-36(17(19)2)21-14-20(31-24(32-21)26(27,28)29)34-7-5-25(6-8-34)23-18(4-13-38-25)30-16-39-23/h3,14,16-17,19H,1,4-13,15H2,2H3/t17-,19-/m1/s1
• InChIKey: FBOXIRQKQZVZNU-IEBWSBKVSA-N
• XLogP: 2.93
• TPSA: 77.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 172575459) is 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN([C@@H]2CN(c3cc(N4CCC5(CC4)OCCc4ncsc45)nc(C(F)(F)F)n3)[C@@H]2C)CC1.

What is the InChIKey of 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FBOXIRQKQZVZNU-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H32F3N7O2S/c1-3-22(37)35-11-9-33(10-12-35)19-15-36(17(19)2)21-14-20(31-24(32-21)26(27,28)29)34-7-5-25(6-8-34)23-18(4-13-38-25)30-16-39-23/h3,14,16-17,19H,1,4-13,15H2,2H3/t17-,19-/m1/s1.

What are the key properties of 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.65 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172575459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).