(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C21H20ClFN4O4 — CID 174229536

IUPAC(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)OC(n2ncc3c(NC(C)c4ccccc4F)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFN4O4/c1-3-21(10-28)18(30)17(29)20(31-21)27-19-13(9-24-27)15(8-16(22)26-19)25-11(2)12-6-4-5-7-14(12)23/h1,4-9,11,17-18,20,28-30H,10H2,2H3,(H,25,26)/t11?,17-,18+,20?,21-/m1/s1
InChIKeyHFFKIJGAFZCIKH-HROBANGUSA-N
MW446.87 g/mol
LogP2.01
Rot. Bonds5

About (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 174229536) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID174229536
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)OC(n2ncc3c(NC(C)c4ccccc4F)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20ClFN4O4/c1-3-21(10-28)18(30)17(29)20(31-21)27-19-13(9-24-27)15(8-16(22)26-19)25-11(2)12-6-4-5-7-14(12)23/h1,4-9,11,17-18,20,28-30H,10H2,2H3,(H,25,26)/t11?,17-,18+,20?,21-/m1/s1
InChIKeyHFFKIJGAFZCIKH-HROBANGUSA-N
XLogP2.01
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146681259
aminooxy-[[(2R,3S,4R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 171471701
(2R,3R,4S,5R)-2-[6-chloro-4-[[(1S)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162366651
[[(2S,3S,4R)-3-azido-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174229345
[[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776433
[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155444410
2-chloro-N-[1-(2-fluorophenyl)ethyl]-1,7-naphthyridin-4-amine
CID 174901234
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 153359041
[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776425
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43108233
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 174229536) is (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@]1(CO)OC(n2ncc3c(NC(C)c4ccccc4F)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HFFKIJGAFZCIKH-HROBANGUSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-3-21(10-28)18(30)17(29)20(31-21)27-19-13(9-24-27)15(8-16(22)26-19)25-11(2)12-6-4-5-7-14(12)23/h1,4-9,11,17-18,20,28-30H,10H2,2H3,(H,25,26)/t11?,17-,18+,20?,21-/m1/s1.
What are the key properties of (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 446.87 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 174229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).