(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

C19H19ClF6N4O4S — CID 162366651

About (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

(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 (PubChem CID 162366651) has the molecular formula C19H19ClF6N4O4S and a molecular weight of 548.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162366651
• Molecular Formula: C19H19ClF6N4O4S
• Molecular Weight: 548.89 g/mol
• Exact Mass: 548.07
• IUPAC Name: (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
• SMILES: C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(S(F)(F)(F)(F)F)cc1F
• InChI: InChI=1S/C19H19ClF6N4O4S/c1-8(10-3-2-9(4-12(10)21)35(22,23,24,25)26)28-13-5-15(20)29-18-11(13)6-27-30(18)19-17(33)16(32)14(7-31)34-19/h2-6,8,14,16-17,19,31-33H,7H2,1H3,(H,28,29)/t8-,14+,16+,17+,19+/m0/s1
• InChIKey: QMANARJRGMFATD-WLGDHTAVSA-N
• XLogP: 4.67
• TPSA: 112.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(S(F)(F)(F)(F)F)cc1F.

What is the InChIKey of (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?

The InChIKey is QMANARJRGMFATD-WLGDHTAVSA-N. The full InChI is InChI=1S/C19H19ClF6N4O4S/c1-8(10-3-2-9(4-12(10)21)35(22,23,24,25)26)28-13-5-15(20)29-18-11(13)6-27-30(18)19-17(33)16(32)14(7-31)34-19/h2-6,8,14,16-17,19,31-33H,7H2,1H3,(H,28,29)/t8-,14+,16+,17+,19+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 548.89 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162366651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).