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

C26H28Cl2FN5O3 — CID 21111093

IUPAC3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NC[C@@H](O)CN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H28Cl2FN5O3/c1-15(22-19(27)7-8-20(29)23(22)28)37-26-24(30)31-13-21(33-26)16-5-4-6-17(11-16)25(36)32-12-18(35)14-34-9-2-3-10-34/h4-8,11,13,15,18,35H,2-3,9-10,12,14H2,1H3,(H2,30,31)(H,32,36)/t15?,18-/m1/s1
InChIKeyBTOYTZPKPKVJJB-KPMSDPLLSA-N
MW548.45 g/mol
LogP4.50
Rot. Bonds9

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

3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide (PubChem CID 21111093) has the molecular formula C26H28Cl2FN5O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide
PubChem CID21111093
Molecular FormulaC26H28Cl2FN5O3
Molecular Weight548.45 g/mol
Exact Mass547.16
IUPAC Name3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide
SMILESCC(Oc1nc(-c2cccc(C(=O)NC[C@@H](O)CN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H28Cl2FN5O3/c1-15(22-19(27)7-8-20(29)23(22)28)37-26-24(30)31-13-21(33-26)16-5-4-6-17(11-16)25(36)32-12-18(35)14-34-9-2-3-10-34/h4-8,11,13,15,18,35H,2-3,9-10,12,14H2,1H3,(H2,30,31)(H,32,36)/t15?,18-/m1/s1
InChIKeyBTOYTZPKPKVJJB-KPMSDPLLSA-N
XLogP4.50
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide?
The IUPAC name of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide (CID 21111093) is 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide.
What is the SMILES notation for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide?
The canonical SMILES for 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide is CC(Oc1nc(-c2cccc(C(=O)NC[C@@H](O)CN3CCCC3)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-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide?
The InChIKey is BTOYTZPKPKVJJB-KPMSDPLLSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O3/c1-15(22-19(27)7-8-20(29)23(22)28)37-26-24(30)31-13-21(33-26)16-5-4-6-17(11-16)25(36)32-12-18(35)14-34-9-2-3-10-34/h4-8,11,13,15,18,35H,2-3,9-10,12,14H2,1H3,(H2,30,31)(H,32,36)/t15?,18-/m1/s1.
What are the key properties of 3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide?
3-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide has a molecular weight of 548.45 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]benzamide is sourced from PubChem (CID 21111093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).