1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide

C26H21ClF2N4O4 — CID 71494059

IUPAC1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H21ClF2N4O4/c1-2-36-22-12-23(34)33(14-18(22)26(35)32-13-15-3-5-16(28)6-4-15)17-7-8-20(19(29)11-17)37-21-9-10-31-25(30)24(21)27/h3-12,14H,2,13H2,1H3,(H2,30,31)(H,32,35)
InChIKeyKDRZNGVQJUMBTR-UHFFFAOYSA-N
MW526.93 g/mol
LogP4.87
Rot. Bonds8

About 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide

1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide (PubChem CID 71494059) has the molecular formula C26H21ClF2N4O4 and a molecular weight of 526.93 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
PubChem CID71494059
Molecular FormulaC26H21ClF2N4O4
Molecular Weight526.93 g/mol
Exact Mass526.12
IUPAC Name1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H21ClF2N4O4/c1-2-36-22-12-23(34)33(14-18(22)26(35)32-13-15-3-5-16(28)6-4-15)17-7-8-20(19(29)11-17)37-21-9-10-31-25(30)24(21)27/h3-12,14H,2,13H2,1H3,(H2,30,31)(H,32,35)
InChIKeyKDRZNGVQJUMBTR-UHFFFAOYSA-N
XLogP4.87
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide (CID 71494059) is 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide is CCOc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The InChIKey is KDRZNGVQJUMBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O4/c1-2-36-22-12-23(34)33(14-18(22)26(35)32-13-15-3-5-16(28)6-4-15)17-7-8-20(19(29)11-17)37-21-9-10-31-25(30)24(21)27/h3-12,14H,2,13H2,1H3,(H2,30,31)(H,32,35).
What are the key properties of 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 526.93 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 71494059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).