2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile

C34H28F4N10O — CID 137407130

About 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile

2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile (PubChem CID 137407130) has the molecular formula C34H28F4N10O and a molecular weight of 668.66 g/mol. Its IUPAC name is 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile
• PubChem CID: 137407130
• Molecular Formula: C34H28F4N10O
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.24
• IUPAC Name: 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile
• SMILES: Cn1c(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)nc2cc(C#N)ccc21
• InChI: InChI=1S/C34H28F4N10O/c1-45-30-10-2-22(18-39)16-29(30)42-32(45)47-14-12-46(13-15-47)26-7-3-23(4-8-26)24-5-11-31(40-19-24)34(37,38)33(49,20-48-21-41-43-44-48)27-9-6-25(35)17-28(27)36/h2-11,16-17,19,21,49H,12-15,20H2,1H3
• InChIKey: SKFSBHBWEWVMEW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 124.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile?

The IUPAC name of 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile (CID 137407130) is 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile?

The canonical SMILES for 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile is Cn1c(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)nc2cc(C#N)ccc21.

What is the InChIKey of 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile?

The InChIKey is SKFSBHBWEWVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F4N10O/c1-45-30-10-2-22(18-39)16-29(30)42-32(45)47-14-12-46(13-15-47)26-7-3-23(4-8-26)24-5-11-31(40-19-24)34(37,38)33(49,20-48-21-41-43-44-48)27-9-6-25(35)17-28(27)36/h2-11,16-17,19,21,49H,12-15,20H2,1H3.

What are the key properties of 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile?

2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile has a molecular weight of 668.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]-1-methylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 137407130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).