[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate

C23H21FN4O7S — CID 95387420

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(F)cc3)c(C#N)c2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H21FN4O7S/c1-12(29)33-11-19-18(34-13(2)30)8-20(35-19)27-23(32)28-21(31)15-7-14(9-25)22(26-10-15)36-17-5-3-16(24)4-6-17/h3-7,10,18-20H,8,11H2,1-2H3,(H2,27,28,31,32)/t18-,19+,20+/m0/s1
InChIKeyKIVADQFVMKAMAD-XUVXKRRUSA-N
MW516.51 g/mol
LogP2.29
Rot. Bonds7

About [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate (PubChem CID 95387420) has the molecular formula C23H21FN4O7S and a molecular weight of 516.51 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
PubChem CID95387420
Molecular FormulaC23H21FN4O7S
Molecular Weight516.51 g/mol
Exact Mass516.11
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(F)cc3)c(C#N)c2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H21FN4O7S/c1-12(29)33-11-19-18(34-13(2)30)8-20(35-19)27-23(32)28-21(31)15-7-14(9-25)22(26-10-15)36-17-5-3-16(24)4-6-17/h3-7,10,18-20H,8,11H2,1-2H3,(H2,27,28,31,32)/t18-,19+,20+/m0/s1
InChIKeyKIVADQFVMKAMAD-XUVXKRRUSA-N
XLogP2.29
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate (CID 95387420) is [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)NC(=O)c2cnc(Sc3ccc(F)cc3)c(C#N)c2)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
The InChIKey is KIVADQFVMKAMAD-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H21FN4O7S/c1-12(29)33-11-19-18(34-13(2)30)8-20(35-19)27-23(32)28-21(31)15-7-14(9-25)22(26-10-15)36-17-5-3-16(24)4-6-17/h3-7,10,18-20H,8,11H2,1-2H3,(H2,27,28,31,32)/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate has a molecular weight of 516.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[[5-cyano-6-(4-fluorophenyl)sulfanylpyridine-3-carbonyl]carbamoylamino]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 95387420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).