N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C31H26F4N6O3 — CID 46883302

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C31H26F4N6O3/c1-3-44-23-9-7-22(8-10-23)41-29(39-28-27(30(41)43)37-13-14-38-28)19(2)40(18-21-5-4-12-36-17-21)26(42)16-20-6-11-25(32)24(15-20)31(33,34)35/h4-15,17,19H,3,16,18H2,1-2H3/t19-/m1/s1
InChIKeyFJBMZTBNIVSUPR-LJQANCHMSA-N
MW606.58 g/mol
LogP5.46
Rot. Bonds9

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883302) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883302
Molecular FormulaC31H26F4N6O3
Molecular Weight606.58 g/mol
Exact Mass606.20
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C31H26F4N6O3/c1-3-44-23-9-7-22(8-10-23)41-29(39-28-27(30(41)43)37-13-14-38-28)19(2)40(18-21-5-4-12-36-17-21)26(42)16-20-6-11-25(32)24(15-20)31(33,34)35/h4-15,17,19H,3,16,18H2,1-2H3/t19-/m1/s1
InChIKeyFJBMZTBNIVSUPR-LJQANCHMSA-N
XLogP5.46
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 46883302) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3nccnc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is FJBMZTBNIVSUPR-LJQANCHMSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c1-3-44-23-9-7-22(8-10-23)41-29(39-28-27(30(41)43)37-13-14-38-28)19(2)40(18-21-5-4-12-36-17-21)26(42)16-20-6-11-25(32)24(15-20)31(33,34)35/h4-15,17,19H,3,16,18H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 606.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopteridin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).