2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile

C27H24ClFN6O4 — CID 158135516

About 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile

2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile (PubChem CID 158135516) has the molecular formula C27H24ClFN6O4 and a molecular weight of 550.98 g/mol. Its IUPAC name is 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile
• PubChem CID: 158135516
• Molecular Formula: C27H24ClFN6O4
• Molecular Weight: 550.98 g/mol
• Exact Mass: 550.15
• IUPAC Name: 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile
• SMILES: N#CCn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Cc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1
• InChI: InChI=1S/C27H24ClFN6O4/c28-17-8-20-26(34-27(33-20)39-22-12-38-24-21(36)11-37-25(22)24)32-19(17)7-14-2-1-13-5-15(6-18(29)23(13)14)16-9-31-35(10-16)4-3-30/h5-6,8-10,14,21-22,24-25,36H,1-2,4,7,11-12H2,(H,32,33,34)/t14-,21-,22-,24-,25-/m1/s1
• InChIKey: FTHJSCWNKDYKMS-AJXZAICHSA-N
• XLogP: 3.32
• TPSA: 131.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.98
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile (CID 158135516) is 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cc(F)c3c(c2)CC[C@@H]3Cc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cn1.

What is the InChIKey of 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile?

The InChIKey is FTHJSCWNKDYKMS-AJXZAICHSA-N. The full InChI is InChI=1S/C27H24ClFN6O4/c28-17-8-20-26(34-27(33-20)39-22-12-38-24-21(36)11-37-25(22)24)32-19(17)7-14-2-1-13-5-15(6-18(29)23(13)14)16-9-31-35(10-16)4-3-30/h5-6,8-10,14,21-22,24-25,36H,1-2,4,7,11-12H2,(H,32,33,34)/t14-,21-,22-,24-,25-/m1/s1.

What are the key properties of 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile?

2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 550.98 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R)-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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 158135516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).