[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride

C21H27Cl2FN5O5PS — CID 67544709

IUPAC[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)[C@H](C)OP(=O)(O)O)cc3Cl)s2)cc(NC(C)C)n1.Cl
InChIInChI=1S/C21H26ClFN5O5PS.ClH/c1-10(2)25-19-6-13(5-11(3)26-19)20-27-28-21(35-20)14-7-16(23)18(8-15(14)22)32-9-17(24)12(4)33-34(29,30)31;/h5-8,10,12,17H,9,24H2,1-4H3,(H,25,26)(H2,29,30,31);1H/t12-,17-;/m0./s1
InChIKeyRDWMEEKSFDSSHT-XHXSRVRCSA-N
MW582.42 g/mol
LogP4.81
Rot. Bonds10

About [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride

[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride (PubChem CID 67544709) has the molecular formula C21H27Cl2FN5O5PS and a molecular weight of 582.42 g/mol. Its IUPAC name is [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride.

Molecular Properties

Compound Name[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride
PubChem CID67544709
Molecular FormulaC21H27Cl2FN5O5PS
Molecular Weight582.42 g/mol
Exact Mass581.08
IUPAC Name[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)[C@H](C)OP(=O)(O)O)cc3Cl)s2)cc(NC(C)C)n1.Cl
InChIInChI=1S/C21H26ClFN5O5PS.ClH/c1-10(2)25-19-6-13(5-11(3)26-19)20-27-28-21(35-20)14-7-16(23)18(8-15(14)22)32-9-17(24)12(4)33-34(29,30)31;/h5-8,10,12,17H,9,24H2,1-4H3,(H,25,26)(H2,29,30,31);1H/t12-,17-;/m0./s1
InChIKeyRDWMEEKSFDSSHT-XHXSRVRCSA-N
XLogP4.81
TPSA152.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.42
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride?
The IUPAC name of [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride (CID 67544709) is [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride.
What is the SMILES notation for [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride?
The canonical SMILES for [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride is Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H](N)[C@H](C)OP(=O)(O)O)cc3Cl)s2)cc(NC(C)C)n1.Cl.
What is the InChIKey of [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride?
The InChIKey is RDWMEEKSFDSSHT-XHXSRVRCSA-N. The full InChI is InChI=1S/C21H26ClFN5O5PS.ClH/c1-10(2)25-19-6-13(5-11(3)26-19)20-27-28-21(35-20)14-7-16(23)18(8-15(14)22)32-9-17(24)12(4)33-34(29,30)31;/h5-8,10,12,17H,9,24H2,1-4H3,(H,25,26)(H2,29,30,31);1H/t12-,17-;/m0./s1.
What are the key properties of [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride?
[(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride has a molecular weight of 582.42 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-amino-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]butan-2-yl] dihydrogen phosphate;hydrochloride is sourced from PubChem (CID 67544709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).