[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C22H22F5N2O9P — CID 126525333

IUPAC[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)C1=CN([C@@H]2OC(COP3(=O)OCCC(c4cc(F)cc(F)c4)O3)[C@@H](OC(=O)C(F)(F)F)[C@H]2O)CC=C1
InChIInChI=1S/C22H22F5N2O9P/c23-13-6-12(7-14(24)8-13)15-3-5-34-39(33,38-15)35-10-16-18(37-21(32)22(25,26)27)17(30)20(36-16)29-4-1-2-11(9-29)19(28)31/h1-2,6-9,15-18,20,30H,3-5,10H2,(H2,28,31)/t15?,16?,17-,18-,20-,39?/m1/s1
InChIKeyUDURNPRSBZMCPX-JOTZNTBVSA-N
MW584.39 g/mol
LogP2.37
Rot. Bonds7

About [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 126525333) has the molecular formula C22H22F5N2O9P and a molecular weight of 584.39 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID126525333
Molecular FormulaC22H22F5N2O9P
Molecular Weight584.39 g/mol
Exact Mass584.10
IUPAC Name[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)C1=CN([C@@H]2OC(COP3(=O)OCCC(c4cc(F)cc(F)c4)O3)[C@@H](OC(=O)C(F)(F)F)[C@H]2O)CC=C1
InChIInChI=1S/C22H22F5N2O9P/c23-13-6-12(7-14(24)8-13)15-3-5-34-39(33,38-15)35-10-16-18(37-21(32)22(25,26)27)17(30)20(36-16)29-4-1-2-11(9-29)19(28)31/h1-2,6-9,15-18,20,30H,3-5,10H2,(H2,28,31)/t15?,16?,17-,18-,20-,39?/m1/s1
InChIKeyUDURNPRSBZMCPX-JOTZNTBVSA-N
XLogP2.37
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 126525333) is [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is NC(=O)C1=CN([C@@H]2OC(COP3(=O)OCCC(c4cc(F)cc(F)c4)O3)[C@@H](OC(=O)C(F)(F)F)[C@H]2O)CC=C1.
What is the InChIKey of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is UDURNPRSBZMCPX-JOTZNTBVSA-N. The full InChI is InChI=1S/C22H22F5N2O9P/c23-13-6-12(7-14(24)8-13)15-3-5-34-39(33,38-15)35-10-16-18(37-21(32)22(25,26)27)17(30)20(36-16)29-4-1-2-11(9-29)19(28)31/h1-2,6-9,15-18,20,30H,3-5,10H2,(H2,28,31)/t15?,16?,17-,18-,20-,39?/m1/s1.
What are the key properties of [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 584.39 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-(5-carbamoyl-2H-pyridin-1-yl)-2-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 126525333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).