1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one

C31H25F6N3O7 — CID 159604662

IUPAC1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
SMILESO=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.[2H]C([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])C([2H])([2H])n1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O3.C14H8F3NO3.C2H6O/c1-2-20-13-12(22-14(20)21)8-7-11(19-13)9-3-5-10(6-4-9)23-15(16,17)18;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-2-3/h3-8H,2H2,1H3;1-6H,7H2;3H,2H2,1H3/i1D3,2D2;;1D3,2D2
InChIKeyMLXTZJWHUUURJP-GGPLZHKVSA-N
MW675.60 g/mol
LogP6.68
Rot. Bonds7

About 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one

1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one (PubChem CID 159604662) has the molecular formula C31H25F6N3O7 and a molecular weight of 675.60 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
PubChem CID159604662
Molecular FormulaC31H25F6N3O7
Molecular Weight675.60 g/mol
Exact Mass675.22
IUPAC Name1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one
SMILESO=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.[2H]C([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])C([2H])([2H])n1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F3N2O3.C14H8F3NO3.C2H6O/c1-2-20-13-12(22-14(20)21)8-7-11(19-13)9-3-5-10(6-4-9)23-15(16,17)18;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-2-3/h3-8H,2H2,1H3;1-6H,7H2;3H,2H2,1H3/i1D3,2D2;;1D3,2D2
InChIKeyMLXTZJWHUUURJP-GGPLZHKVSA-N
XLogP6.68
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.60
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one with MolForge

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Related Compounds

3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-ylpyridin-3-yl]-4-methoxyphenyl]propanoic acid
CID 118600518
3-[3-[2-[[5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-piperidin-1-yl-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 126691674
Tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304337
Tert-butyl 2-[5-[4-(difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304341
2-[5-[4-(Difluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304345
Tert-butyl 2-[5-[5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304348
2-[5-[5-Fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304349
2-[2-Oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetic acid
CID 135304352
Tert-butyl 2-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
CID 135304512
Methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
CID 135304530
3-(3-Oxobutyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 135304543
Ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
CID 141151420

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The IUPAC name of 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one (CID 159604662) is 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one is O=C1Cc2nc(-c3ccc(OC(F)(F)F)cc3)ccc2O1.[2H]C([2H])([2H])C([2H])([2H])O.[2H]C([2H])([2H])C([2H])([2H])n1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
The InChIKey is MLXTZJWHUUURJP-GGPLZHKVSA-N. The full InChI is InChI=1S/C15H11F3N2O3.C14H8F3NO3.C2H6O/c1-2-20-13-12(22-14(20)21)8-7-11(19-13)9-3-5-10(6-4-9)23-15(16,17)18;15-14(16,17)21-9-3-1-8(2-4-9)10-5-6-12-11(18-10)7-13(19)20-12;1-2-3/h3-8H,2H2,1H3;1-6H,7H2;3H,2H2,1H3/i1D3,2D2;;1D3,2D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one?
1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one has a molecular weight of 675.60 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethanol;3-(1,1,2,2,2-pentadeuterioethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-furo[3,2-b]pyridin-2-one is sourced from PubChem (CID 159604662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).