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

C28H30Cl2FN5O2 — CID 21111099

IUPAC[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(Oc1nc(-c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN5O2/c1-17(24-21(29)7-8-22(31)25(24)30)38-27-26(32)33-16-23(34-27)18-5-4-6-19(15-18)28(37)36-13-9-20(10-14-36)35-11-2-3-12-35/h4-8,15-17,20H,2-3,9-14H2,1H3,(H2,32,33)
InChIKeyQUDKNHMGJFQVBG-UHFFFAOYSA-N
MW558.49 g/mol
LogP6.01
Rot. Bonds6

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

[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 21111099) has the molecular formula C28H30Cl2FN5O2 and a molecular weight of 558.49 g/mol. Its IUPAC name is [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID21111099
Molecular FormulaC28H30Cl2FN5O2
Molecular Weight558.49 g/mol
Exact Mass557.18
IUPAC Name[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(Oc1nc(-c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C28H30Cl2FN5O2/c1-17(24-21(29)7-8-22(31)25(24)30)38-27-26(32)33-16-23(34-27)18-5-4-6-19(15-18)28(37)36-13-9-20(10-14-36)35-11-2-3-12-35/h4-8,15-17,20H,2-3,9-14H2,1H3,(H2,32,33)
InChIKeyQUDKNHMGJFQVBG-UHFFFAOYSA-N
XLogP6.01
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 21111099) is [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CC(Oc1nc(-c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is QUDKNHMGJFQVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O2/c1-17(24-21(29)7-8-22(31)25(24)30)38-27-26(32)33-16-23(34-27)18-5-4-6-19(15-18)28(37)36-13-9-20(10-14-36)35-11-2-3-12-35/h4-8,15-17,20H,2-3,9-14H2,1H3,(H2,32,33).
What are the key properties of [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 558.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 21111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).