(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane

C59H60F12N16O4 — CID 161363820

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane (PubChem CID 161363820) has the molecular formula C59H60F12N16O4 and a molecular weight of 1285.21 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane
• PubChem CID: 161363820
• Molecular Formula: C59H60F12N16O4
• Molecular Weight: 1285.21 g/mol
• Exact Mass: 1284.48
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane
• SMILES: C.C.OC(CC(F)(F)F)c1ncc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.OF.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(N3CCNCC3)cc2)cn1
• InChI: InChI=1S/C32H28F7N9O2.C25H23F4N7O.2CH4.FHO/c33-22-4-7-25(26(34)13-22)30(50,18-48-19-43-44-45-48)32(38,39)28-8-3-21(15-40-28)20-1-5-23(6-2-20)46-9-11-47(12-10-46)24-16-41-29(42-17-24)27(49)14-31(35,36)37;26-19-4-7-21(22(27)13-19)24(37,15-36-16-32-33-34-36)25(28,29)23-8-3-18(14-31-23)17-1-5-20(6-2-17)35-11-9-30-10-12-35;;;1-2/h1-8,13,15-17,19,27,49-50H,9-12,14,18H2;1-8,13-14,16,30,37H,9-12,15H2;2*1H4;2H/t27?,30-;24-;;;/m00.../s1
• InChIKey: VPNVTMABCCUMSC-ZOHRKOQOSA-N
• XLogP: 9.03
• TPSA: 241.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.21
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane (CID 161363820) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane is C.C.OC(CC(F)(F)F)c1ncc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.OF.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(N3CCNCC3)cc2)cn1.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane?

The InChIKey is VPNVTMABCCUMSC-ZOHRKOQOSA-N. The full InChI is InChI=1S/C32H28F7N9O2.C25H23F4N7O.2CH4.FHO/c33-22-4-7-25(26(34)13-22)30(50,18-48-19-43-44-45-48)32(38,39)28-8-3-21(15-40-28)20-1-5-23(6-2-20)46-9-11-47(12-10-46)24-16-41-29(42-17-24)27(49)14-31(35,36)37;26-19-4-7-21(22(27)13-19)24(37,15-36-16-32-33-34-36)25(28,29)23-8-3-18(14-31-23)17-1-5-20(6-2-17)35-11-9-30-10-12-35;;;1-2/h1-8,13,15-17,19,27,49-50H,9-12,14,18H2;1-8,13-14,16,30,37H,9-12,15H2;2*1H4;2H/t27?,30-;24-;;;/m00.../s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane has a molecular weight of 1285.21 g/mol, XLogP of 9.03, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-piperazin-1-ylphenyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-[4-[2-(3,3,3-trifluoro-1-hydroxypropyl)pyrimidin-5-yl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;hypofluorous acid;methane is sourced from PubChem (CID 161363820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).