2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide

C26H25Cl2FN4O4 — CID 66550334

IUPAC2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O4/c1-15(23-20(27)6-7-21(29)24(23)28)32-26(35)19-12-17(13-31-25(19)30)16-2-4-18(5-3-16)37-14-22(34)33-8-10-36-11-9-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,30,31)(H,32,35)
InChIKeyNPAZTJHAVXKSEN-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.51
Rot. Bonds7

About 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide

2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 66550334) has the molecular formula C26H25Cl2FN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide
PubChem CID66550334
Molecular FormulaC26H25Cl2FN4O4
Molecular Weight547.41 g/mol
Exact Mass546.12
IUPAC Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C26H25Cl2FN4O4/c1-15(23-20(27)6-7-21(29)24(23)28)32-26(35)19-12-17(13-31-25(19)30)16-2-4-18(5-3-16)37-14-22(34)33-8-10-36-11-9-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,30,31)(H,32,35)
InChIKeyNPAZTJHAVXKSEN-UHFFFAOYSA-N
XLogP4.51
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.51
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 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide (CID 66550334) is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is NPAZTJHAVXKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4/c1-15(23-20(27)6-7-21(29)24(23)28)32-26(35)19-12-17(13-31-25(19)30)16-2-4-18(5-3-16)37-14-22(34)33-8-10-36-11-9-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,30,31)(H,32,35).
What are the key properties of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide?
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 547.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66550334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).