3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide

C23H18ClF3N6O2 — CID 44573748

IUPAC3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
SMILESNC(=O)CCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(NCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C23H18ClF3N6O2/c24-16-6-4-14(5-7-16)19-21(35)33(9-8-18(28)34)20-17(31-19)12-30-22(32-20)29-11-13-2-1-3-15(10-13)23(25,26)27/h1-7,10,12H,8-9,11H2,(H2,28,34)(H,29,30,32)
InChIKeyPWKNWEQZXAUKAW-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.01
Rot. Bonds7

About 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide

3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide (PubChem CID 44573748) has the molecular formula C23H18ClF3N6O2 and a molecular weight of 502.88 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide.

Molecular Properties

Compound Name3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
PubChem CID44573748
Molecular FormulaC23H18ClF3N6O2
Molecular Weight502.88 g/mol
Exact Mass502.11
IUPAC Name3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide
SMILESNC(=O)CCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(NCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C23H18ClF3N6O2/c24-16-6-4-14(5-7-16)19-21(35)33(9-8-18(28)34)20-17(31-19)12-30-22(32-20)29-11-13-2-1-3-15(10-13)23(25,26)27/h1-7,10,12H,8-9,11H2,(H2,28,34)(H,29,30,32)
InChIKeyPWKNWEQZXAUKAW-UHFFFAOYSA-N
XLogP4.01
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The IUPAC name of 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide (CID 44573748) is 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide.
What is the SMILES notation for 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The canonical SMILES for 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide is NC(=O)CCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(NCc3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
The InChIKey is PWKNWEQZXAUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O2/c24-16-6-4-14(5-7-16)19-21(35)33(9-8-18(28)34)20-17(31-19)12-30-22(32-20)29-11-13-2-1-3-15(10-13)23(25,26)27/h1-7,10,12H,8-9,11H2,(H2,28,34)(H,29,30,32).
What are the key properties of 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide?
3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide has a molecular weight of 502.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenyl)-7-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]pteridin-8-yl]propanamide is sourced from PubChem (CID 44573748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).