5-[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-2-carbonitrile

C31H25F4N9O — CID 137407220

About 5-[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-2-carbonitrile

5-[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-2-carbonitrile (PubChem CID 137407220) has the molecular formula C31H25F4N9O and a molecular weight of 615.60 g/mol. Its IUPAC name is 5-[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-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[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-2-carbonitrile
• PubChem CID: 137407220
• Molecular Formula: C31H25F4N9O
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.21
• IUPAC Name: 5-[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-2-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1
• InChI: InChI=1S/C31H25F4N9O/c32-23-4-9-27(28(33)15-23)30(45,19-44-20-39-40-41-44)31(34,35)29-10-3-22(17-38-29)21-1-6-25(7-2-21)42-11-13-43(14-12-42)26-8-5-24(16-36)37-18-26/h1-10,15,17-18,20,45H,11-14,19H2/t30-/m0/s1
• InChIKey: MOTYPNJIEOKQIP-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 5-[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-2-carbonitrile?

The IUPAC name of 5-[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-2-carbonitrile (CID 137407220) is 5-[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-2-carbonitrile.

What is the SMILES notation for 5-[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-2-carbonitrile?

The canonical SMILES for 5-[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-2-carbonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.

What is the InChIKey of 5-[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-2-carbonitrile?

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

What are the key properties of 5-[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-2-carbonitrile?

5-[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-2-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 5-[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-2-carbonitrile is sourced from PubChem (CID 137407220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).