(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H26ClFN4O5 — CID 138617728

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138617728) has the molecular formula C26H26ClFN4O5 and a molecular weight of 528.97 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138617728
• Molecular Formula: C26H26ClFN4O5
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.16
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CC(C)(O)C#Cc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
• InChI: InChI=1S/C26H26ClFN4O5/c1-26(2,34)6-5-12-7-13-3-4-16(20(13)15(28)8-12)29-23-14(27)9-17-24(31-23)32-25(30-17)37-19-11-36-21-18(33)10-35-22(19)21/h7-9,16,18-19,21-22,33-34H,3-4,10-11H2,1-2H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1
• InChIKey: MFQFZAVOKCCMDQ-JTYVBTRNSA-N
• XLogP: 2.88
• TPSA: 121.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138617728) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC(C)(O)C#Cc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is MFQFZAVOKCCMDQ-JTYVBTRNSA-N. The full InChI is InChI=1S/C26H26ClFN4O5/c1-26(2,34)6-5-12-7-13-3-4-16(20(13)15(28)8-12)29-23-14(27)9-17-24(31-23)32-25(30-17)37-19-11-36-21-18(33)10-35-22(19)21/h7-9,16,18-19,21-22,33-34H,3-4,10-11H2,1-2H3,(H2,29,30,31,32)/t16-,18+,19+,21+,22+/m0/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 528.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 138617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).