(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol

C128H157ClF13N35O15 — CID 159944269

About (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol (PubChem CID 159944269) has the molecular formula C128H157ClF13N35O15 and a molecular weight of 2708.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
• PubChem CID: 159944269
• Molecular Formula: C128H157ClF13N35O15
• Molecular Weight: 2708.32 g/mol
• Exact Mass: 2706.21
• IUPAC Name: (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol
• SMILES: CC(C)N(CCCCc1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)c(F)c(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1cc(C(F)(F)F)c2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1
• InChI: InChI=1S/C27H34F3N7O3.C26H31ClF3N7O3.C25H30F3N7O3.2C25H31F2N7O3/c1-14(2)36(9-5-4-6-20-34-18-11-15(3)10-16(21(18)35-20)27(28,29)30)12-19-23(38)24(39)26(40-19)37-13-33-22-17(31)7-8-32-25(22)37;1-13(2)36(8-4-3-5-19-34-17-10-14(26(28,29)30)9-15(27)20(17)35-19)11-18-22(38)23(39)25(40-18)37-12-33-21-16(31)6-7-32-24(21)37;1-12(2)34(8-4-3-5-17-32-15-9-13(26)18(27)19(28)21(15)33-17)10-16-22(36)23(37)25(38-16)35-11-31-20-14(29)6-7-30-24(20)35;2*1-13(2)33(8-4-3-5-19-31-17-10-14(26)9-15(27)20(17)32-19)11-18-22(35)23(36)25(37-18)34-12-30-21-16(28)6-7-29-24(21)34/h7-8,10-11,13-14,19,23-24,26,38-39H,4-6,9,12H2,1-3H3,(H2,31,32)(H,34,35);6-7,9-10,12-13,18,22-23,25,38-39H,3-5,8,11H2,1-2H3,(H2,31,32)(H,34,35);6-7,9,11-12,16,22-23,25,36-37H,3-5,8,10H2,1-2H3,(H2,29,30)(H,32,33);2*6-7,9-10,12-13,18,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32)/t19-,23-,24-,26-;18-,22-,23-,25-;16-,22-,23-,25-;2*18-,22-,23-,25-/m11111/s1
• InChIKey: OBHCOUNJEKFFHI-UAFJVJQUSA-N
• XLogP: 15.18
• TPSA: 691.70 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2708.32
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol (CID 159944269) is (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol is CC(C)N(CCCCc1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)c(F)c(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2c(F)cc(F)cc2[nH]1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.Cc1cc(C(F)(F)F)c2nc(CCCCN(C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@H](O)[C@@H]3O)C(C)C)[nH]c2c1.

What is the InChIKey of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol?

The InChIKey is OBHCOUNJEKFFHI-UAFJVJQUSA-N. The full InChI is InChI=1S/C27H34F3N7O3.C26H31ClF3N7O3.C25H30F3N7O3.2C25H31F2N7O3/c1-14(2)36(9-5-4-6-20-34-18-11-15(3)10-16(21(18)35-20)27(28,29)30)12-19-23(38)24(39)26(40-19)37-13-33-22-17(31)7-8-32-25(22)37;1-13(2)36(8-4-3-5-19-34-17-10-14(26(28,29)30)9-15(27)20(17)35-19)11-18-22(38)23(39)25(40-18)37-12-33-21-16(31)6-7-32-24(21)37;1-12(2)34(8-4-3-5-17-32-15-9-13(26)18(27)19(28)21(15)33-17)10-16-22(36)23(37)25(38-16)35-11-31-20-14(29)6-7-30-24(20)35;2*1-13(2)33(8-4-3-5-19-31-17-10-14(26)9-15(27)20(17)32-19)11-18-22(35)23(36)25(37-18)34-12-30-21-16(28)6-7-29-24(21)34/h7-8,10-11,13-14,19,23-24,26,38-39H,4-6,9,12H2,1-3H3,(H2,31,32)(H,34,35);6-7,9-10,12-13,18,22-23,25,38-39H,3-5,8,11H2,1-2H3,(H2,31,32)(H,34,35);6-7,9,11-12,16,22-23,25,36-37H,3-5,8,10H2,1-2H3,(H2,29,30)(H,32,33);2*6-7,9-10,12-13,18,22-23,25,35-36H,3-5,8,11H2,1-2H3,(H2,28,29)(H,31,32)/t19-,23-,24-,26-;18-,22-,23-,25-;16-,22-,23-,25-;2*18-,22-,23-,25-/m11111/s1.

What are the key properties of (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 2708.32 g/mol, XLogP of 15.18, 45 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-(4,6-difluoro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[4-[6-methyl-4-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[propan-2-yl-[4-(4,5,6-trifluoro-1H-benzimidazol-2-yl)butyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 159944269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).