5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

C38H30F6N8O7 — CID 142412794

IUPAC5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=C(Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21)N1CCCC1.O=c1oc2ccc(-c3ccc(OC(F)F)cc3)nc2n1CCc1ncccn1
InChIInChI=1S/C19H16F4N4O4.C19H14F2N4O3/c20-12-7-11(8-24-17(12)30-10-19(21,22)23)13-3-4-14-16(25-13)27(18(29)31-14)9-15(28)26-5-1-2-6-26;20-18(21)27-13-4-2-12(3-5-13)14-6-7-15-17(24-14)25(19(26)28-15)11-8-16-22-9-1-10-23-16/h3-4,7-8H,1-2,5-6,9-10H2;1-7,9-10,18H,8,11H2
InChIKeyYHTONBCHZLBJRD-UHFFFAOYSA-N
MW824.69 g/mol
LogP6.04
Rot. Bonds11

About 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412794) has the molecular formula C38H30F6N8O7 and a molecular weight of 824.69 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412794
Molecular FormulaC38H30F6N8O7
Molecular Weight824.69 g/mol
Exact Mass824.21
IUPAC Name5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=C(Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21)N1CCCC1.O=c1oc2ccc(-c3ccc(OC(F)F)cc3)nc2n1CCc1ncccn1
InChIInChI=1S/C19H16F4N4O4.C19H14F2N4O3/c20-12-7-11(8-24-17(12)30-10-19(21,22)23)13-3-4-14-16(25-13)27(18(29)31-14)9-15(28)26-5-1-2-6-26;20-18(21)27-13-4-2-12(3-5-13)14-6-7-15-17(24-14)25(19(26)28-15)11-8-16-22-9-1-10-23-16/h3-4,7-8H,1-2,5-6,9-10H2;1-7,9-10,18H,8,11H2
InChIKeyYHTONBCHZLBJRD-UHFFFAOYSA-N
XLogP6.04
TPSA173.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.69
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

4-[6-[2-(1-Ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914126
[3-[2-Morpholin-4-yl-7-[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
CID 67385889
2-[2-Methanimidoyl-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
CID 90065586
Tert-butyl 4-[2-[5-[2-cyano-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 117914015
Tert-butyl 4-[2-[5-[2-chloro-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 117914097
4-[5-[3-[[2-(Difluoromethoxy)phenyl]methyl]-7-fluoro-2-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenoxy]methyl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118235421
tert-Butyl 4-[5-(3-{[2-(difluoromethoxy)phenyl]methyl}-7-fluoro-2-{[3-(2-oxooxazolidin-3-yl)phenoxy]methyl}imidazo[1,2-a]pyridin-6-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 131735246
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
[2,6-Dimethyl-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-5-yl] 2,2,2-trifluoroacetate
CID 140815732
3-[(2-Methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(2-methylpyrazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412656
3-(2-Pyrimidin-4-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412678
3-(Pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;1-(pyrimidin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 142412681

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412794) is 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is O=C(Cn1c(=O)oc2ccc(-c3cnc(OCC(F)(F)F)c(F)c3)nc21)N1CCCC1.O=c1oc2ccc(-c3ccc(OC(F)F)cc3)nc2n1CCc1ncccn1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is YHTONBCHZLBJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O4.C19H14F2N4O3/c20-12-7-11(8-24-17(12)30-10-19(21,22)23)13-3-4-14-16(25-13)27(18(29)31-14)9-15(28)26-5-1-2-6-26;20-18(21)27-13-4-2-12(3-5-13)14-6-7-15-17(24-14)25(19(26)28-15)11-8-16-22-9-1-10-23-16/h3-4,7-8H,1-2,5-6,9-10H2;1-7,9-10,18H,8,11H2.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 824.69 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).