3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide

C28H27F5N4O4 — CID 175229945

IUPAC3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(C(C(N)=O)c2cc(C(=O)NCCN3CC(F)C3)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H27F5N4O4/c1-2-41-23-11-24(38)36-12-21(23)15-3-4-20(22(30)10-15)25(26(34)39)16-7-17(9-18(8-16)28(31,32)33)27(40)35-5-6-37-13-19(29)14-37/h3-4,7-12,19,25H,2,5-6,13-14H2,1H3,(H2,34,39)(H,35,40)(H,36,38)
InChIKeyXMABBUKNKHOEJC-UHFFFAOYSA-N
MW578.54 g/mol
LogP3.60
Rot. Bonds10

About 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide

3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 175229945) has the molecular formula C28H27F5N4O4 and a molecular weight of 578.54 g/mol. Its IUPAC name is 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID175229945
Molecular FormulaC28H27F5N4O4
Molecular Weight578.54 g/mol
Exact Mass578.20
IUPAC Name3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(C(C(N)=O)c2cc(C(=O)NCCN3CC(F)C3)cc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C28H27F5N4O4/c1-2-41-23-11-24(38)36-12-21(23)15-3-4-20(22(30)10-15)25(26(34)39)16-7-17(9-18(8-16)28(31,32)33)27(40)35-5-6-37-13-19(29)14-37/h3-4,7-12,19,25H,2,5-6,13-14H2,1H3,(H2,34,39)(H,35,40)(H,36,38)
InChIKeyXMABBUKNKHOEJC-UHFFFAOYSA-N
XLogP3.60
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 175229945) is 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(C(C(N)=O)c2cc(C(=O)NCCN3CC(F)C3)cc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XMABBUKNKHOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O4/c1-2-41-23-11-24(38)36-12-21(23)15-3-4-20(22(30)10-15)25(26(34)39)16-7-17(9-18(8-16)28(31,32)33)27(40)35-5-6-37-13-19(29)14-37/h3-4,7-12,19,25H,2,5-6,13-14H2,1H3,(H2,34,39)(H,35,40)(H,36,38).
What are the key properties of 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 578.54 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175229945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).