[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C24H27ClF3N3O9P2 — CID 155265423

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(CC[C@@H]4CCc5ccc(C(F)(F)F)cc54)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27ClF3N3O9P2/c25-19-7-14(4-3-12-1-2-13-5-6-15(8-16(12)13)24(26,27)28)17-9-29-31(22(17)30-19)23-21(33)20(32)18(40-23)10-39-42(37,38)11-41(34,35)36/h5-9,12,18,20-21,23,32-33H,1-4,10-11H2,(H,37,38)(H2,34,35,36)/t12-,18+,20+,21+,23+/m0/s1
InChIKeyXGQMEKNHDFJMPO-SSVQLPGISA-N
MW655.89 g/mol
LogP3.72
Rot. Bonds9

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155265423) has the molecular formula C24H27ClF3N3O9P2 and a molecular weight of 655.89 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155265423
Molecular FormulaC24H27ClF3N3O9P2
Molecular Weight655.89 g/mol
Exact Mass655.09
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(CC[C@@H]4CCc5ccc(C(F)(F)F)cc54)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27ClF3N3O9P2/c25-19-7-14(4-3-12-1-2-13-5-6-15(8-16(12)13)24(26,27)28)17-9-29-31(22(17)30-19)23-21(33)20(32)18(40-23)10-39-42(37,38)11-41(34,35)36/h5-9,12,18,20-21,23,32-33H,1-4,10-11H2,(H,37,38)(H2,34,35,36)/t12-,18+,20+,21+,23+/m0/s1
InChIKeyXGQMEKNHDFJMPO-SSVQLPGISA-N
XLogP3.72
TPSA184.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.89
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155265423) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(CC[C@@H]4CCc5ccc(C(F)(F)F)cc54)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is XGQMEKNHDFJMPO-SSVQLPGISA-N. The full InChI is InChI=1S/C24H27ClF3N3O9P2/c25-19-7-14(4-3-12-1-2-13-5-6-15(8-16(12)13)24(26,27)28)17-9-29-31(22(17)30-19)23-21(33)20(32)18(40-23)10-39-42(37,38)11-41(34,35)36/h5-9,12,18,20-21,23,32-33H,1-4,10-11H2,(H,37,38)(H2,34,35,36)/t12-,18+,20+,21+,23+/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 655.89 g/mol, XLogP of 3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[2-[(1S)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155265423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).