[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate

C31H32ClF3N4O4 — CID 69436352

About [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69436352) has the molecular formula C31H32ClF3N4O4 and a molecular weight of 617.07 g/mol. Its IUPAC name is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69436352
• Molecular Formula: C31H32ClF3N4O4
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.21
• IUPAC Name: [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1nc(-c2ccncc2)nc(OC[C@H](CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)OC(=O)C(F)(F)F)c1CC1CC1
• InChI: InChI=1S/C31H32ClF3N4O4/c1-19-25(14-20-2-3-20)28(38-27(37-19)21-6-10-36-11-7-21)41-18-24(42-29(40)31(33,34)35)17-39-12-8-30(9-13-39)16-22-15-23(32)4-5-26(22)43-30/h4-7,10-11,15,20,24H,2-3,8-9,12-14,16-18H2,1H3/t24-/m0/s1
• InChIKey: MZSIJPSWAOYPRI-DEOSSOPVSA-N
• XLogP: 5.78
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate (CID 69436352) is [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate is Cc1nc(-c2ccncc2)nc(OC[C@H](CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)OC(=O)C(F)(F)F)c1CC1CC1.

What is the InChIKey of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is MZSIJPSWAOYPRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4/c1-19-25(14-20-2-3-20)28(38-27(37-19)21-6-10-36-11-7-21)41-18-24(42-29(40)31(33,34)35)17-39-12-8-30(9-13-39)16-22-15-23(32)4-5-26(22)43-30/h4-7,10-11,15,20,24H,2-3,8-9,12-14,16-18H2,1H3/t24-/m0/s1.

What are the key properties of [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate?

[(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 617.07 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[5-(cyclopropylmethyl)-6-methyl-2-pyridin-4-ylpyrimidin-4-yl]oxypropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69436352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).