[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

C23H30ClFN4O8P2 — CID 155444375

IUPAC[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1ncc2c(N[C@@H](C)c3ccccc3)cc(Cl)nc21
InChIInChI=1S/C23H30ClFN4O8P2/c1-3-7-16(12-37-39(35,36)13-38(32,33)34)21(30)20(25)23(31)29-22-17(11-26-29)18(10-19(24)28-22)27-14(2)15-8-5-4-6-9-15/h4-11,14,20-21,23,30-31H,3,12-13H2,1-2H3,(H,27,28)(H,35,36)(H2,32,33,34)/b16-7-/t14-,20-,21+,23+/m0/s1
InChIKeyQBQOXCLYIVAAOW-MHZKONRGSA-N
MW606.91 g/mol
LogP4.12
Rot. Bonds13

About [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444375) has the molecular formula C23H30ClFN4O8P2 and a molecular weight of 606.91 g/mol. Its IUPAC name is [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444375
Molecular FormulaC23H30ClFN4O8P2
Molecular Weight606.91 g/mol
Exact Mass606.12
IUPAC Name[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1ncc2c(N[C@@H](C)c3ccccc3)cc(Cl)nc21
InChIInChI=1S/C23H30ClFN4O8P2/c1-3-7-16(12-37-39(35,36)13-38(32,33)34)21(30)20(25)23(31)29-22-17(11-26-29)18(10-19(24)28-22)27-14(2)15-8-5-4-6-9-15/h4-11,14,20-21,23,30-31H,3,12-13H2,1-2H3,(H,27,28)(H,35,36)(H2,32,33,34)/b16-7-/t14-,20-,21+,23+/m0/s1
InChIKeyQBQOXCLYIVAAOW-MHZKONRGSA-N
XLogP4.12
TPSA187.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.91
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444375) is [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1ncc2c(N[C@@H](C)c3ccccc3)cc(Cl)nc21.
What is the InChIKey of [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QBQOXCLYIVAAOW-MHZKONRGSA-N. The full InChI is InChI=1S/C23H30ClFN4O8P2/c1-3-7-16(12-37-39(35,36)13-38(32,33)34)21(30)20(25)23(31)29-22-17(11-26-29)18(10-19(24)28-22)27-14(2)15-8-5-4-6-9-15/h4-11,14,20-21,23,30-31H,3,12-13H2,1-2H3,(H,27,28)(H,35,36)(H2,32,33,34)/b16-7-/t14-,20-,21+,23+/m0/s1.
What are the key properties of [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 606.91 g/mol, XLogP of 4.12, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-[(1R,2S,3R)-3-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).