1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C27H30F2N8O2 — CID 130176766

About 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 130176766) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 130176766
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: CC(C)(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)C(O)C(F)n5cnnn5)nc4)cc3)CC2)cn1
• InChI: InChI=1S/C27H30F2N8O2/c1-27(2,39)23-10-8-21(16-31-23)36-13-11-35(12-14-36)20-6-3-18(4-7-20)19-5-9-22(30-15-19)24(28)25(38)26(29)37-17-32-33-34-37/h3-10,15-17,24-26,38-39H,11-14H2,1-2H3
• InChIKey: OTOPDBMRRYOTMH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 130176766) is 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is CC(C)(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)C(O)C(F)n5cnnn5)nc4)cc3)CC2)cn1.

What is the InChIKey of 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is OTOPDBMRRYOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-27(2,39)23-10-8-21(16-31-23)36-13-11-35(12-14-36)20-6-3-18(4-7-20)19-5-9-22(30-15-19)24(28)25(38)26(29)37-17-32-33-34-37/h3-10,15-17,24-26,38-39H,11-14H2,1-2H3.

What are the key properties of 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?

1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 536.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-1-[5-[4-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 130176766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).