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

C19H22ClF2N4O8PS — CID 159515963

IUPAC[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESN#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1N[C@H]1CCC(F)(F)C1
InChIInChI=1S/C19H22ClF2N4O8PS/c20-16-11(6-23)13(24-9-1-3-19(21,22)5-9)10-2-4-26(17(10)25-16)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h2,4,9,12,14-15,18,27-28H,1,3,5,7-8H2,(H,24,25)(H2,29,30,31)/t9-,12+,14+,15+,18+/m0/s1
InChIKeyMBEVTBOSNMZGNT-YBGGAFRISA-N
MW570.90 g/mol
LogP1.33
Rot. Bonds7

About [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 159515963) has the molecular formula C19H22ClF2N4O8PS and a molecular weight of 570.90 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID159515963
Molecular FormulaC19H22ClF2N4O8PS
Molecular Weight570.90 g/mol
Exact Mass570.06
IUPAC Name[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESN#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1N[C@H]1CCC(F)(F)C1
InChIInChI=1S/C19H22ClF2N4O8PS/c20-16-11(6-23)13(24-9-1-3-19(21,22)5-9)10-2-4-26(17(10)25-16)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h2,4,9,12,14-15,18,27-28H,1,3,5,7-8H2,(H,24,25)(H2,29,30,31)/t9-,12+,14+,15+,18+/m0/s1
InChIKeyMBEVTBOSNMZGNT-YBGGAFRISA-N
XLogP1.33
TPSA195.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.90
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid with MolForge

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Related Compounds

(((((2S,3S,4R,5R)-5-(6-chloro-4-(cyclopentylamino)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)sulfonyl)methyl)phosphonic acid
CID 153358989
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 135348937
[(2S,3S,4R,5R)-5-[2-chloro-4-[2-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 135348939
[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(difluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146472920
[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146472923
[(2S,3S,4R,5R)-5-[2-chloro-4-[1-(2,4-difluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146473126
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146506646
[(2S,3S,4R,5R)-5-[2-chloro-4-[(3,3-difluorocyclopentyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146506651
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146506709
[(2S,3S,4R,5R)-5-[2-chloro-4-[(4,4-difluorocyclohexyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146506728
[(2S,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 146507089
[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 150958868

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 159515963) is [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1N[C@H]1CCC(F)(F)C1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is MBEVTBOSNMZGNT-YBGGAFRISA-N. The full InChI is InChI=1S/C19H22ClF2N4O8PS/c20-16-11(6-23)13(24-9-1-3-19(21,22)5-9)10-2-4-26(17(10)25-16)18-15(28)14(27)12(34-18)7-36(32,33)8-35(29,30)31/h2,4,9,12,14-15,18,27-28H,1,3,5,7-8H2,(H,24,25)(H2,29,30,31)/t9-,12+,14+,15+,18+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]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-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 570.90 g/mol, XLogP of 1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 159515963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).