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

C25H23ClF3N5O5 — CID 130391571

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

[1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 130391571) has the molecular formula C25H23ClF3N5O5 and a molecular weight of 565.94 g/mol. Its IUPAC name is [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
• PubChem CID: 130391571
• Molecular Formula: C25H23ClF3N5O5
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.13
• IUPAC Name: [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
• SMILES: O=C(c1cc(F)c2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl)N1CC(F)(F)C1
• InChI: InChI=1S/C25H23ClF3N5O5/c26-12-5-15-22(33-24(31-15)39-17-7-38-19-16(35)6-37-20(17)19)32-21(12)30-14-2-1-10-3-11(4-13(27)18(10)14)23(36)34-8-25(28,29)9-34/h3-5,14,16-17,19-20,35H,1-2,6-9H2,(H2,30,31,32,33)/t14?,16-,17-,19-,20-/m1/s1
• InChIKey: QTWIDBNOXGDYSI-BMNBTKBMSA-N
• XLogP: 2.85
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 130391571) is [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone.

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

The canonical SMILES for [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(c1cc(F)c2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl)N1CC(F)(F)C1.

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

The InChIKey is QTWIDBNOXGDYSI-BMNBTKBMSA-N. The full InChI is InChI=1S/C25H23ClF3N5O5/c26-12-5-15-22(33-24(31-15)39-17-7-38-19-16(35)6-37-20(17)19)32-21(12)30-14-2-1-10-3-11(4-13(27)18(10)14)23(36)34-8-25(28,29)9-34/h3-5,14,16-17,19-20,35H,1-2,6-9H2,(H2,30,31,32,33)/t14?,16-,17-,19-,20-/m1/s1.

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

[1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 565.94 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 130391571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).