9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione

C28H31F3N6O4 — CID 66899955

IUPAC9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NCN2c1ccc(OCC2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C28H31F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)33-17-37(25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,18,33H,3-4,11-13,15-17H2,1-2H3
InChIKeyBNBKQAYSGUMSGL-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.20
Rot. Bonds9

About 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione

9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione (PubChem CID 66899955) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione
PubChem CID66899955
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NCN2c1ccc(OCC2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C28H31F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)33-17-37(25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,18,33H,3-4,11-13,15-17H2,1-2H3
InChIKeyBNBKQAYSGUMSGL-UHFFFAOYSA-N
XLogP4.20
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropylpurine-2,6-dione
CID 66899954
8-[6-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69031242
4-amino-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 43521061
1-(6-ethoxy-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713786
6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81068565
[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 10711185
[1-[6-(diethylamino)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680793
3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
CID 66892244
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
1-(6-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663597
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429646

Frequently Asked Questions

What is the IUPAC name of 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione?
The IUPAC name of 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione (CID 66899955) is 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione.
What is the SMILES notation for 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione?
The canonical SMILES for 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione is CCCn1c2c(c(=O)n(CCC)c1=O)NCN2c1ccc(OCC2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2)nc1.
What is the InChIKey of 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione?
The InChIKey is BNBKQAYSGUMSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-3-11-34-25-24(26(39)35(12-4-2)27(34)40)33-17-37(25)21-9-10-22(32-14-21)41-16-18-13-23(38)36(15-18)20-7-5-19(6-8-20)28(29,30)31/h5-10,14,18,33H,3-4,11-13,15-17H2,1-2H3.
What are the key properties of 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione?
9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione has a molecular weight of 572.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]-3-pyridinyl]-1,3-dipropyl-7,8-dihydropurine-2,6-dione is sourced from PubChem (CID 66899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).