3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde

C28H30Cl2FN5O2 — CID 152764655

IUPAC3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde
SMILESCC(Oc1nc(-c2ccccc2C2CN(C=O)CCC2N2CCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN5O2/c1-17(25-21(29)8-9-22(31)26(25)30)38-28-27(32)33-14-23(34-28)19-7-3-2-6-18(19)20-15-35(16-37)13-10-24(20)36-11-4-5-12-36/h2-3,6-9,14,16-17,20,24H,4-5,10-13,15H2,1H3,(H2,32,33)
InChIKeyATTQDVVNQUGUIU-UHFFFAOYSA-N
MW558.49 g/mol
LogP5.72
Rot. Bonds7

About 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde

3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde (PubChem CID 152764655) has the molecular formula C28H30Cl2FN5O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde
PubChem CID152764655
Molecular FormulaC28H30Cl2FN5O2
Molecular Weight558.49 g/mol
Exact Mass557.18
IUPAC Name3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde
SMILESCC(Oc1nc(-c2ccccc2C2CN(C=O)CCC2N2CCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN5O2/c1-17(25-21(29)8-9-22(31)26(25)30)38-28-27(32)33-14-23(34-28)19-7-3-2-6-18(19)20-15-35(16-37)13-10-24(20)36-11-4-5-12-36/h2-3,6-9,14,16-17,20,24H,4-5,10-13,15H2,1H3,(H2,32,33)
InChIKeyATTQDVVNQUGUIU-UHFFFAOYSA-N
XLogP5.72
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde?
The IUPAC name of 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde (CID 152764655) is 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde.
What is the SMILES notation for 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde?
The canonical SMILES for 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde is CC(Oc1nc(-c2ccccc2C2CN(C=O)CCC2N2CCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde?
The InChIKey is ATTQDVVNQUGUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O2/c1-17(25-21(29)8-9-22(31)26(25)30)38-28-27(32)33-14-23(34-28)19-7-3-2-6-18(19)20-15-35(16-37)13-10-24(20)36-11-4-5-12-36/h2-3,6-9,14,16-17,20,24H,4-5,10-13,15H2,1H3,(H2,32,33).
What are the key properties of 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde?
3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde has a molecular weight of 558.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-4-pyrrolidin-1-ylpiperidine-1-carbaldehyde is sourced from PubChem (CID 152764655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).