2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene

C26H28F2N7OS+ — CID 163828715

About 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene (PubChem CID 163828715) has the molecular formula C26H28F2N7OS+ and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene.

Molecular Properties

• Compound Name: 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene
• PubChem CID: 163828715
• Molecular Formula: C26H28F2N7OS+
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene
• SMILES: C[C@H]1CN(C2COC2)CCN1C1=[N+]=C(c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)S1
• InChI: InChI=1S/C26H28F2N7OS/c1-16-13-32(18-14-36-15-18)9-10-33(16)26-31-25(37-26)20-12-29-35-8-6-23(30-24(20)35)34-7-2-3-22(34)19-11-17(27)4-5-21(19)28/h4-6,8,11-12,16,18,22H,2-3,7,9-10,13-15H2,1H3/q+1/t16-,22+/m0/s1
• InChIKey: SMWJPCOUYXKCIR-KSFYIVLOSA-N
• XLogP: 2.67
• TPSA: 63.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene?

The IUPAC name of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene (CID 163828715) is 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene.

What is the SMILES notation for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene?

The canonical SMILES for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene is C[C@H]1CN(C2COC2)CCN1C1=[N+]=C(c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)S1.

What is the InChIKey of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene?

The InChIKey is SMWJPCOUYXKCIR-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H28F2N7OS/c1-16-13-32(18-14-36-15-18)9-10-33(16)26-31-25(37-26)20-12-29-35-8-6-23(30-24(20)35)34-7-2-3-22(34)19-11-17(27)4-5-21(19)28/h4-6,8,11-12,16,18,22H,2-3,7,9-10,13-15H2,1H3/q+1/t16-,22+/m0/s1.

What are the key properties of 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene?

2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene has a molecular weight of 524.62 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene is sourced from PubChem (CID 163828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).