ethyl 2-[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]acetate

C31H32Cl2FN5O3 — CID 159900139

IUPACethyl 2-[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]acetate
SMILESCCOC(=O)CN1CCN(Cc2ccc(/C(F)=C/C3=NCc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc43)cn2)CC1
InChIInChI=1S/C31H32Cl2FN5O3/c1-3-41-30(40)19-39-10-8-38(9-11-39)18-23-6-4-22(15-36-23)28(34)13-29-25-12-24(7-5-21(25)14-37-29)42-20(2)31-26(32)16-35-17-27(31)33/h4-7,12-13,15-17,20H,3,8-11,14,18-19H2,1-2H3/b28-13-/t20-/m1/s1
InChIKeyNVVQPJPUKQPOOC-GJSAATIWSA-N
MW612.53 g/mol
LogP5.92
Rot. Bonds10

About ethyl 2-[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]acetate

ethyl 2-[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]acetate (PubChem CID 159900139) has the molecular formula C31H32Cl2FN5O3 and a molecular weight of 612.53 g/mol. Its IUPAC name is ethyl 2-[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]acetate.

Molecular Properties

Compound Nameethyl 2-[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]acetate
PubChem CID159900139
Molecular FormulaC31H32Cl2FN5O3
Molecular Weight612.53 g/mol
Exact Mass611.19
IUPAC Nameethyl 2-[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]acetate
SMILESCCOC(=O)CN1CCN(Cc2ccc(/C(F)=C/C3=NCc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc43)cn2)CC1
InChIInChI=1S/C31H32Cl2FN5O3/c1-3-41-30(40)19-39-10-8-38(9-11-39)18-23-6-4-22(15-36-23)28(34)13-29-25-12-24(7-5-21(25)14-37-29)42-20(2)31-26(32)16-35-17-27(31)33/h4-7,12-13,15-17,20H,3,8-11,14,18-19H2,1-2H3/b28-13-/t20-/m1/s1
InChIKeyNVVQPJPUKQPOOC-GJSAATIWSA-N
XLogP5.92
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[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]acetate?
The IUPAC name of ethyl 2-[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]acetate (CID 159900139) is ethyl 2-[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]acetate.
What is the SMILES notation for ethyl 2-[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]acetate?
The canonical SMILES for ethyl 2-[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]acetate is CCOC(=O)CN1CCN(Cc2ccc(/C(F)=C/C3=NCc4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc43)cn2)CC1.
What is the InChIKey of ethyl 2-[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]acetate?
The InChIKey is NVVQPJPUKQPOOC-GJSAATIWSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O3/c1-3-41-30(40)19-39-10-8-38(9-11-39)18-23-6-4-22(15-36-23)28(34)13-29-25-12-24(7-5-21(25)14-37-29)42-20(2)31-26(32)16-35-17-27(31)33/h4-7,12-13,15-17,20H,3,8-11,14,18-19H2,1-2H3/b28-13-/t20-/m1/s1.
What are the key properties of ethyl 2-[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]acetate?
ethyl 2-[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]acetate has a molecular weight of 612.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[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]acetate is sourced from PubChem (CID 159900139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).