[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C23H23ClN5O8PS — CID 162076470

IUPAC[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@@H](Nc1c(C#N)c(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(C#N)c1
InChIInChI=1S/C23H23ClN5O8PS/c1-12(14-4-2-3-13(7-14)8-25)27-18-15-5-6-29(22(15)28-21(24)16(18)9-26)23-20(31)19(30)17(37-23)10-39(35,36)11-38(32,33)34/h2-7,12,17,19-20,23,30-31H,10-11H2,1H3,(H,27,28)(H2,32,33,34)/t12-,17-,19-,20-,23-/m1/s1
InChIKeyZBTPWNWYLGOKEJ-FIAVLUJFSA-N
MW595.96 g/mol
LogP1.78
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 162076470) has the molecular formula C23H23ClN5O8PS and a molecular weight of 595.96 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID162076470
Molecular FormulaC23H23ClN5O8PS
Molecular Weight595.96 g/mol
Exact Mass595.07
IUPAC Name[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@@H](Nc1c(C#N)c(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(C#N)c1
InChIInChI=1S/C23H23ClN5O8PS/c1-12(14-4-2-3-13(7-14)8-25)27-18-15-5-6-29(22(15)28-21(24)16(18)9-26)23-20(31)19(30)17(37-23)10-39(35,36)11-38(32,33)34/h2-7,12,17,19-20,23,30-31H,10-11H2,1H3,(H,27,28)(H2,32,33,34)/t12-,17-,19-,20-,23-/m1/s1
InChIKeyZBTPWNWYLGOKEJ-FIAVLUJFSA-N
XLogP1.78
TPSA218.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.96
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 162076470) is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@@H](Nc1c(C#N)c(Cl)nc2c1ccn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1cccc(C#N)c1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is ZBTPWNWYLGOKEJ-FIAVLUJFSA-N. The full InChI is InChI=1S/C23H23ClN5O8PS/c1-12(14-4-2-3-13(7-14)8-25)27-18-15-5-6-29(22(15)28-21(24)16(18)9-26)23-20(31)19(30)17(37-23)10-39(35,36)11-38(32,33)34/h2-7,12,17,19-20,23,30-31H,10-11H2,1H3,(H,27,28)(H2,32,33,34)/t12-,17-,19-,20-,23-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 595.96 g/mol, XLogP of 1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 162076470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).