[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate

C28H25ClFN7O5 — CID 171471746

IUPAC[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C28H25ClFN7O5/c1-15(18-10-6-7-11-20(18)30)33-21-12-23(29)34-26-19(21)13-32-37(26)27-25(41-16(2)38)24(35-36-31)22(42-27)14-40-28(39)17-8-4-3-5-9-17/h3-13,15,22,24-25,27H,14H2,1-2H3,(H,33,34)/t15-,22+,24+,25+,27?/m0/s1
InChIKeyRFBMXPMHGZVABQ-OHZZZZIOSA-N
MW594.00 g/mol
LogP5.76
Rot. Bonds9

About [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate

[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 171471746) has the molecular formula C28H25ClFN7O5 and a molecular weight of 594.00 g/mol. Its IUPAC name is [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate
PubChem CID171471746
Molecular FormulaC28H25ClFN7O5
Molecular Weight594.00 g/mol
Exact Mass593.16
IUPAC Name[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C28H25ClFN7O5/c1-15(18-10-6-7-11-20(18)30)33-21-12-23(29)34-26-19(21)13-32-37(26)27-25(41-16(2)38)24(35-36-31)22(42-27)14-40-28(39)17-8-4-3-5-9-17/h3-13,15,22,24-25,27H,14H2,1-2H3,(H,33,34)/t15-,22+,24+,25+,27?/m0/s1
InChIKeyRFBMXPMHGZVABQ-OHZZZZIOSA-N
XLogP5.76
TPSA153.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.00
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate (CID 171471746) is [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1C(n2ncc3c(N[C@@H](C)c4ccccc4F)cc(Cl)nc32)O[C@H](COC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is RFBMXPMHGZVABQ-OHZZZZIOSA-N. The full InChI is InChI=1S/C28H25ClFN7O5/c1-15(18-10-6-7-11-20(18)30)33-21-12-23(29)34-26-19(21)13-32-37(26)27-25(41-16(2)38)24(35-36-31)22(42-27)14-40-28(39)17-8-4-3-5-9-17/h3-13,15,22,24-25,27H,14H2,1-2H3,(H,33,34)/t15-,22+,24+,25+,27?/m0/s1.
What are the key properties of [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate?
[(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 594.00 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-acetyloxy-3-azido-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 171471746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).