1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one

C30H30Cl2FN5O2 — CID 158472732

About 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one

1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one (PubChem CID 158472732) has the molecular formula C30H30Cl2FN5O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one
• PubChem CID: 158472732
• Molecular Formula: C30H30Cl2FN5O2
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.18
• IUPAC Name: 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCN(Cc2ccc(/C(F)=C/C3=NCc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc43)cn2)CC1
• InChI: InChI=1S/C30H30Cl2FN5O2/c1-19(39)17-37-7-9-38(10-8-37)18-23-5-3-22(14-35-23)28(33)12-29-25-11-24(6-4-21(25)13-36-29)40-20(2)30-26(31)15-34-16-27(30)32/h3-6,11-12,14-16,20H,7-10,13,17-18H2,1-2H3/b28-12-/t20-/m1/s1
• InChIKey: PRPRSJFWINSDHF-CMPAKTMASA-N
• XLogP: 5.94
• TPSA: 70.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one?

The IUPAC name of 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one (CID 158472732) is 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(Cc2ccc(/C(F)=C/C3=NCc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc43)cn2)CC1.

What is the InChIKey of 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one?

The InChIKey is PRPRSJFWINSDHF-CMPAKTMASA-N. The full InChI is InChI=1S/C30H30Cl2FN5O2/c1-19(39)17-37-7-9-38(10-8-37)18-23-5-3-22(14-35-23)28(33)12-29-25-11-24(6-4-21(25)13-36-29)40-20(2)30-26(31)15-34-16-27(30)32/h3-6,11-12,14-16,20H,7-10,13,17-18H2,1-2H3/b28-12-/t20-/m1/s1.

What are the key properties of 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one?

1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one has a molecular weight of 582.51 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[(Z)-2-[6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3H-isoindol-1-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 158472732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).