[(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol

C26H26ClF2N5O3S — CID 158840307

About [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol

[(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol (PubChem CID 158840307) has the molecular formula C26H26ClF2N5O3S and a molecular weight of 562.04 g/mol. Its IUPAC name is [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol
• PubChem CID: 158840307
• Molecular Formula: C26H26ClF2N5O3S
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.14
• IUPAC Name: [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol
• SMILES: CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CC[C@H](CO)C5(F)F)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C26H26ClF2N5O3S/c1-30-38(2,36)34-19-10-7-16(8-11-19)15-3-5-17(6-4-15)23-20(27)13-21-24(32-23)33-25(31-21)37-22-12-9-18(14-35)26(22,28)29/h3-8,10-11,13,18,22,35H,9,12,14H2,1-2H3,(H,30,34,36)(H,31,32,33)/t18-,22-,38?/m1/s1
• InChIKey: VNIVPLCWDBMONO-HJGPIKDGSA-N
• XLogP: 5.59
• TPSA: 112.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol?

The IUPAC name of [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol (CID 158840307) is [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol.

What is the SMILES notation for [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol?

The canonical SMILES for [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol is CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CC[C@H](CO)C5(F)F)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol?

The InChIKey is VNIVPLCWDBMONO-HJGPIKDGSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3S/c1-30-38(2,36)34-19-10-7-16(8-11-19)15-3-5-17(6-4-15)23-20(27)13-21-24(32-23)33-25(31-21)37-22-12-9-18(14-35)26(22,28)29/h3-8,10-11,13,18,22,35H,9,12,14H2,1-2H3,(H,30,34,36)(H,31,32,33)/t18-,22-,38?/m1/s1.

What are the key properties of [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol?

[(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol has a molecular weight of 562.04 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol is sourced from PubChem (CID 158840307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).