[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

C52H52F2N6O6S2 — CID 159539038

About [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane

[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 159539038) has the molecular formula C52H52F2N6O6S2 and a molecular weight of 959.15 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• PubChem CID: 159539038
• Molecular Formula: C52H52F2N6O6S2
• Molecular Weight: 959.15 g/mol
• Exact Mass: 958.34
• IUPAC Name: [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
• SMILES: CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CC[C@H](CO)C5)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C27H28FN3O3S.C25H24FN3O3S/c1-35(2,33)31-21-10-8-19(9-11-21)18-4-6-20(7-5-18)27-23(28)14-24-25(30-27)15-26(29-24)34-22-12-3-17(13-22)16-32;1-33(2,30)29-19-9-7-17(8-10-19)16-3-5-18(6-4-16)25-21(26)13-22-23(28-25)14-24(27-22)32-20-11-12-31-15-20/h4-11,14-15,17,22,29,32H,3,12-13,16H2,1-2H3;3-10,13-14,20,27H,11-12,15H2,1-2H3/t17-,22+;20-/m00/s1
• InChIKey: MDYPXUYMXBCVAJ-WHOOPXSUSA-N
• XLogP: 11.50
• TPSA: 164.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.15
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane (CID 159539038) is [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane.

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

The canonical SMILES for [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CC[C@H](CO)C5)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@H]5CCOC5)[nH]c4cc3F)cc2)cc1.

What is the InChIKey of [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane?

The InChIKey is MDYPXUYMXBCVAJ-WHOOPXSUSA-N. The full InChI is InChI=1S/C27H28FN3O3S.C25H24FN3O3S/c1-35(2,33)31-21-10-8-19(9-11-21)18-4-6-20(7-5-18)27-23(28)14-24-25(30-27)15-26(29-24)34-22-12-3-17(13-22)16-32;1-33(2,30)29-19-9-7-17(8-10-19)16-3-5-18(6-4-16)25-21(26)13-22-23(28-25)14-24(27-22)32-20-11-12-31-15-20/h4-11,14-15,17,22,29,32H,3,12-13,16H2,1-2H3;3-10,13-14,20,27H,11-12,15H2,1-2H3/t17-,22+;20-/m00/s1.

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

[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 959.15 g/mol, XLogP of 11.50, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 159539038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).