[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H26ClFN4O9P2 — CID 170390254

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1ccc([C@H](C)Nc2cc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(F)c1
InChIInChI=1S/C21H26ClFN4O9P2/c1-10-3-4-12(14(23)5-10)11(2)25-15-6-17(22)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h3-7,11,16,18-19,21,28-29H,8-9H2,1-2H3,(H,25,26)(H,33,34)(H2,30,31,32)/t11-,16+,18+,19+,21+/m0/s1
InChIKeyWIYGGXXDSVVASW-WMVQMIOJSA-N
MW594.86 g/mol
LogP2.66
Rot. Bonds9

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170390254) has the molecular formula C21H26ClFN4O9P2 and a molecular weight of 594.86 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID170390254
Molecular FormulaC21H26ClFN4O9P2
Molecular Weight594.86 g/mol
Exact Mass594.08
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCc1ccc([C@H](C)Nc2cc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(F)c1
InChIInChI=1S/C21H26ClFN4O9P2/c1-10-3-4-12(14(23)5-10)11(2)25-15-6-17(22)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h3-7,11,16,18-19,21,28-29H,8-9H2,1-2H3,(H,25,26)(H,33,34)(H2,30,31,32)/t11-,16+,18+,19+,21+/m0/s1
InChIKeyWIYGGXXDSVVASW-WMVQMIOJSA-N
XLogP2.66
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170390254) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1ccc([C@H](C)Nc2cc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(F)c1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is WIYGGXXDSVVASW-WMVQMIOJSA-N. The full InChI is InChI=1S/C21H26ClFN4O9P2/c1-10-3-4-12(14(23)5-10)11(2)25-15-6-17(22)26-20-13(15)7-24-27(20)21-19(29)18(28)16(36-21)8-35-38(33,34)9-37(30,31)32/h3-7,11,16,18-19,21,28-29H,8-9H2,1-2H3,(H,25,26)(H,33,34)(H2,30,31,32)/t11-,16+,18+,19+,21+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 594.86 g/mol, XLogP of 2.66, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170390254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).