3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C25H26Cl2FN5O2 — CID 21111091

IUPAC3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NCCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O2/c1-15(21-18(26)7-8-19(28)22(21)27)35-25-23(29)31-14-20(32-25)16-5-4-6-17(13-16)24(34)30-9-12-33-10-2-3-11-33/h4-8,13-15H,2-3,9-12H2,1H3,(H2,29,31)(H,30,34)
InChIKeyPKCMYENNCDNDRV-UHFFFAOYSA-N
MW518.42 g/mol
LogP5.14
Rot. Bonds8

About 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 21111091) has the molecular formula C25H26Cl2FN5O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID21111091
Molecular FormulaC25H26Cl2FN5O2
Molecular Weight518.42 g/mol
Exact Mass517.14
IUPAC Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NCCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H26Cl2FN5O2/c1-15(21-18(26)7-8-19(28)22(21)27)35-25-23(29)31-14-20(32-25)16-5-4-6-17(13-16)24(34)30-9-12-33-10-2-3-11-33/h4-8,13-15H,2-3,9-12H2,1H3,(H2,29,31)(H,30,34)
InChIKeyPKCMYENNCDNDRV-UHFFFAOYSA-N
XLogP5.14
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
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]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 21111091) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is CC(Oc1nc(-c2cccc(C(=O)NCCN3CCCC3)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]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is PKCMYENNCDNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O2/c1-15(21-18(26)7-8-19(28)22(21)27)35-25-23(29)31-14-20(32-25)16-5-4-6-17(13-16)24(34)30-9-12-33-10-2-3-11-33/h4-8,13-15H,2-3,9-12H2,1H3,(H2,29,31)(H,30,34).
What are the key properties of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 518.42 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 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]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 21111091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).