(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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

C26H21ClF4N6O4 — CID 138617578

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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 138617578) has the molecular formula C26H21ClF4N6O4 and a molecular weight of 592.94 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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: 138617578
• Molecular Formula: C26H21ClF4N6O4
• Molecular Weight: 592.94 g/mol
• Exact Mass: 592.12
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cc(-c5cnc(C(F)(F)F)nc5)cc(F)c43)c(Cl)cc2[nH]1
• InChI: InChI=1S/C26H21ClF4N6O4/c27-13-5-16-23(37-25(35-16)41-18-9-40-20-17(38)8-39-21(18)20)36-22(13)34-15-2-1-10-3-11(4-14(28)19(10)15)12-6-32-24(33-7-12)26(29,30)31/h3-7,15,17-18,20-21,38H,1-2,8-9H2,(H2,34,35,36,37)/t15-,17+,18+,20+,21+/m0/s1
• InChIKey: HJMIYNKCFZBWAH-UMBWAWJWSA-N
• XLogP: 4.23
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.94
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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 138617578) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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 O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cc(-c5cnc(C(F)(F)F)nc5)cc(F)c43)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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 HJMIYNKCFZBWAH-UMBWAWJWSA-N. The full InChI is InChI=1S/C26H21ClF4N6O4/c27-13-5-16-23(37-25(35-16)41-18-9-40-20-17(38)8-39-21(18)20)36-22(13)34-15-2-1-10-3-11(4-14(28)19(10)15)12-6-32-24(33-7-12)26(29,30)31/h3-7,15,17-18,20-21,38H,1-2,8-9H2,(H2,34,35,36,37)/t15-,17+,18+,20+,21+/m0/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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 592.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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 138617578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).