[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

C17H22ClF3N5O8PS — CID 147938657

IUPAC[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
SMILESO=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22ClF3N5O8PS/c18-10-5-8(22-7-3-1-2-4-7)11-14(23-10)26(25-24-11)15-13(28)12(27)9(34-15)6-36(32,33)16(17(19,20)21)35(29,30)31/h5,7,9,12-13,15-16,27-28H,1-4,6H2,(H,22,23)(H2,29,30,31)/t9-,12-,13-,15-,16?/m1/s1
InChIKeyILHMFALSSAMWGC-PRMKKCFUSA-N
MW579.88 g/mol
LogP0.93
Rot. Bonds7

About [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 147938657) has the molecular formula C17H22ClF3N5O8PS and a molecular weight of 579.88 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
PubChem CID147938657
Molecular FormulaC17H22ClF3N5O8PS
Molecular Weight579.88 g/mol
Exact Mass579.06
IUPAC Name[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid
SMILESO=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H22ClF3N5O8PS/c18-10-5-8(22-7-3-1-2-4-7)11-14(23-10)26(25-24-11)15-13(28)12(27)9(34-15)6-36(32,33)16(17(19,20)21)35(29,30)31/h5,7,9,12-13,15-16,27-28H,1-4,6H2,(H,22,23)(H2,29,30,31)/t9-,12-,13-,15-,16?/m1/s1
InChIKeyILHMFALSSAMWGC-PRMKKCFUSA-N
XLogP0.93
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.88
LogP ≤ 50.93
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid (CID 147938657) is [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
The InChIKey is ILHMFALSSAMWGC-PRMKKCFUSA-N. The full InChI is InChI=1S/C17H22ClF3N5O8PS/c18-10-5-8(22-7-3-1-2-4-7)11-14(23-10)26(25-24-11)15-13(28)12(27)9(34-15)6-36(32,33)16(17(19,20)21)35(29,30)31/h5,7,9,12-13,15-16,27-28H,1-4,6H2,(H,22,23)(H2,29,30,31)/t9-,12-,13-,15-,16?/m1/s1.
What are the key properties of [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid?
[1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 579.88 g/mol, XLogP of 0.93, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 147938657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).