[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate

C16H17F2N5O5 — CID 91550967

IUPAC[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2ccc(-n3cncn3)nc2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17F2N5O5/c1-9(24)27-6-11-5-12(16(17,18)14(11)28-10(2)25)22-4-3-13(21-15(22)26)23-8-19-7-20-23/h3-4,7-8,11-12,14H,5-6H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeySNMGDAGGYPIOGF-YRGRVCCFSA-N
MW397.34 g/mol
LogP0.52
Rot. Bonds5

About [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate

[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate (PubChem CID 91550967) has the molecular formula C16H17F2N5O5 and a molecular weight of 397.34 g/mol. Its IUPAC name is [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
PubChem CID91550967
Molecular FormulaC16H17F2N5O5
Molecular Weight397.34 g/mol
Exact Mass397.12
IUPAC Name[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2ccc(-n3cncn3)nc2=O)C(F)(F)[C@@H]1OC(C)=O
InChIInChI=1S/C16H17F2N5O5/c1-9(24)27-6-11-5-12(16(17,18)14(11)28-10(2)25)22-4-3-13(21-15(22)26)23-8-19-7-20-23/h3-4,7-8,11-12,14H,5-6H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeySNMGDAGGYPIOGF-YRGRVCCFSA-N
XLogP0.52
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate?
The IUPAC name of [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate (CID 91550967) is [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2ccc(-n3cncn3)nc2=O)C(F)(F)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate?
The InChIKey is SNMGDAGGYPIOGF-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H17F2N5O5/c1-9(24)27-6-11-5-12(16(17,18)14(11)28-10(2)25)22-4-3-13(21-15(22)26)23-8-19-7-20-23/h3-4,7-8,11-12,14H,5-6H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate?
[(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate has a molecular weight of 397.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-acetyloxy-3,3-difluoro-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]cyclopentyl]methyl acetate is sourced from PubChem (CID 91550967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).