[(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

C82H84Cl3F3N12O11S3 — CID 158192636

About [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

[(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 158192636) has the molecular formula C82H84Cl3F3N12O11S3 and a molecular weight of 1673.20 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• PubChem CID: 158192636
• Molecular Formula: C82H84Cl3F3N12O11S3
• Molecular Weight: 1673.20 g/mol
• Exact Mass: 1670.46
• IUPAC Name: [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• SMILES: CC[C@H]1OC[C@@H](Oc2nc3cc(Cl)c(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)nc3n2C2CCCCO2)[C@H]1F.CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)c(Cl)cc3[nH]2)[C@H]1F.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)[C@@H]5F)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C31H34ClFN4O4S.C26H26ClFN4O3S.C25H24ClFN4O4S/c1-4-25-28(33)26(18-40-25)41-31-34-24-17-23(32)29(35-30(24)37(31)27-7-5-6-16-39-27)21-10-8-19(9-11-21)20-12-14-22(15-13-20)36-42(2,3)38;1-4-21-23(28)22(14-34-21)35-26-29-20-13-19(27)24(30-25(20)31-26)17-7-5-15(6-8-17)16-9-11-18(12-10-16)32-36(2,3)33;1-36(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)23-18(26)11-19-24(29-23)30-25(28-19)35-21-13-34-20(12-32)22(21)27/h8-15,17,25-28H,4-7,16,18H2,1-3H3;5-13,21-23H,4,14H2,1-3H3,(H,29,30,31);3-11,20-22,32H,12-13H2,1-2H3,(H,28,29,30)/t25-,26-,27?,28+;21-,22-,23+;20-,21-,22+/m111/s1
• InChIKey: FZYLGJCJLILZJO-PXCIDPSXSA-N
• XLogP: 18.35
• TPSA: 286.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.20
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The IUPAC name of [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (CID 158192636) is [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

What is the SMILES notation for [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The canonical SMILES for [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is CC[C@H]1OC[C@@H](Oc2nc3cc(Cl)c(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)nc3n2C2CCCCO2)[C@H]1F.CC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(N=S(C)(C)=O)cc5)cc4)c(Cl)cc3[nH]2)[C@H]1F.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)[C@@H]5F)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The InChIKey is FZYLGJCJLILZJO-PXCIDPSXSA-N. The full InChI is InChI=1S/C31H34ClFN4O4S.C26H26ClFN4O3S.C25H24ClFN4O4S/c1-4-25-28(33)26(18-40-25)41-31-34-24-17-23(32)29(35-30(24)37(31)27-7-5-6-16-39-27)21-10-8-19(9-11-21)20-12-14-22(15-13-20)36-42(2,3)38;1-4-21-23(28)22(14-34-21)35-26-29-20-13-19(27)24(30-25(20)31-26)17-7-5-15(6-8-17)16-9-11-18(12-10-16)32-36(2,3)33;1-36(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)23-18(26)11-19-24(29-23)30-25(28-19)35-21-13-34-20(12-32)22(21)27/h8-15,17,25-28H,4-7,16,18H2,1-3H3;5-13,21-23H,4,14H2,1-3H3,(H,29,30,31);3-11,20-22,32H,12-13H2,1-2H3,(H,28,29,30)/t25-,26-,27?,28+;21-,22-,23+;20-,21-,22+/m111/s1.

What are the key properties of [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

[(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 1673.20 g/mol, XLogP of 18.35, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 158192636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).