2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

C48H57N7O12 — CID 167036177

About 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (PubChem CID 167036177) has the molecular formula C48H57N7O12 and a molecular weight of 924.02 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
• PubChem CID: 167036177
• Molecular Formula: C48H57N7O12
• Molecular Weight: 924.02 g/mol
• Exact Mass: 923.41
• IUPAC Name: 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
• SMILES: COc1cc([C@@H](O)[C@H](Cn2cc3nc(C#N)cc(C(O)O)c3n2)OC2CCC(COc3cc([C@@H](O)[C@H](Cn4cc5nccc(C(=O)O)c5n4)OCC(C)C)cc(OC)c3C)C2)cc(OC)c1C
• InChI: InChI=1S/C48H57N7O12/c1-25(2)23-65-41(21-54-19-35-43(52-54)33(47(58)59)10-11-50-35)45(56)30-15-39(64-7)27(4)40(16-30)66-24-28-8-9-32(12-28)67-42(46(57)29-13-37(62-5)26(3)38(14-29)63-6)22-55-20-36-44(53-55)34(48(60)61)17-31(18-49)51-36/h10-11,13-17,19-20,25,28,32,41-42,45-46,48,56-57,60-61H,8-9,12,21-24H2,1-7H3,(H,58,59)/t28?,32?,41-,42-,45+,46+/m0/s1
• InChIKey: HZDFJZHXGTUMJX-CANQVWTBSA-N
• XLogP: 5.51
• TPSA: 258.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?

The IUPAC name of 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (CID 167036177) is 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.

What is the SMILES notation for 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?

The canonical SMILES for 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is COc1cc([C@@H](O)[C@H](Cn2cc3nc(C#N)cc(C(O)O)c3n2)OC2CCC(COc3cc([C@@H](O)[C@H](Cn4cc5nccc(C(=O)O)c5n4)OCC(C)C)cc(OC)c3C)C2)cc(OC)c1C.

What is the InChIKey of 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?

The InChIKey is HZDFJZHXGTUMJX-CANQVWTBSA-N. The full InChI is InChI=1S/C48H57N7O12/c1-25(2)23-65-41(21-54-19-35-43(52-54)33(47(58)59)10-11-50-35)45(56)30-15-39(64-7)27(4)40(16-30)66-24-28-8-9-32(12-28)67-42(46(57)29-13-37(62-5)26(3)38(14-29)63-6)22-55-20-36-44(53-55)34(48(60)61)17-31(18-49)51-36/h10-11,13-17,19-20,25,28,32,41-42,45-46,48,56-57,60-61H,8-9,12,21-24H2,1-7H3,(H,58,59)/t28?,32?,41-,42-,45+,46+/m0/s1.

What are the key properties of 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?

2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid has a molecular weight of 924.02 g/mol, XLogP of 5.51, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-[3-[[3-[(1R,2S)-3-[5-cyano-7-(dihydroxymethyl)pyrazolo[4,3-b]pyridin-2-yl]-1-(3,5-dimethoxy-4-methylphenyl)-1-hydroxypropan-2-yl]oxycyclopentyl]methoxy]-5-methoxy-4-methylphenyl]-3-hydroxy-2-(2-methylpropoxy)propyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 167036177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).