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

C31H25F4N9O — CID 137407462

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

6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 137407462) has the molecular formula C31H25F4N9O and a molecular weight of 615.60 g/mol. Its IUPAC name is 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 137407462
• Molecular Formula: C31H25F4N9O
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.21
• IUPAC Name: 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)nc1
• InChI: InChI=1S/C31H25F4N9O/c32-24-5-8-26(27(33)15-24)30(45,19-44-20-39-40-41-44)31(34,35)28-9-4-23(18-37-28)22-2-6-25(7-3-22)42-11-13-43(14-12-42)29-10-1-21(16-36)17-38-29/h1-10,15,17-18,20,45H,11-14,19H2/t30-/m0/s1
• InChIKey: PWJHESUJMQFMLX-PMERELPUSA-N
• XLogP: 4.29
• TPSA: 119.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 137407462) is 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)nc1.

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

The InChIKey is PWJHESUJMQFMLX-PMERELPUSA-N. The full InChI is InChI=1S/C31H25F4N9O/c32-24-5-8-26(27(33)15-24)30(45,19-44-20-39-40-41-44)31(34,35)28-9-4-23(18-37-28)22-2-6-25(7-3-22)42-11-13-43(14-12-42)29-10-1-21(16-36)17-38-29/h1-10,15,17-18,20,45H,11-14,19H2/t30-/m0/s1.

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

6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 615.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137407462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).