4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide

C26H27ClF2N4O7S — CID 122420436

About 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide

4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide (PubChem CID 122420436) has the molecular formula C26H27ClF2N4O7S and a molecular weight of 613.04 g/mol. Its IUPAC name is 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide
• PubChem CID: 122420436
• Molecular Formula: C26H27ClF2N4O7S
• Molecular Weight: 613.04 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide
• SMILES: CS(=O)(=NC(=O)c1cc(F)c(COc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1)C1CCCC1
• InChI: InChI=1S/C26H27ClF2N4O7S/c1-41(36,13-4-2-3-5-13)33-24(35)12-6-16(28)14(17(29)7-12)9-39-25-15(27)8-18-23(31-25)32-26(30-18)40-20-11-38-21-19(34)10-37-22(20)21/h6-8,13,19-22,34H,2-5,9-11H2,1H3,(H,30,31,32)/t19-,20-,21-,22-,41?/m1/s1
• InChIKey: MPXNODUOWIHJBJ-GTNCVSPBSA-N
• XLogP: 3.56
• TPSA: 145.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.04
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide?

The IUPAC name of 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide (CID 122420436) is 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide.

What is the SMILES notation for 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide?

The canonical SMILES for 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide is CS(=O)(=NC(=O)c1cc(F)c(COc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1)C1CCCC1.

What is the InChIKey of 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide?

The InChIKey is MPXNODUOWIHJBJ-GTNCVSPBSA-N. The full InChI is InChI=1S/C26H27ClF2N4O7S/c1-41(36,13-4-2-3-5-13)33-24(35)12-6-16(28)14(17(29)7-12)9-39-25-15(27)8-18-23(31-25)32-26(30-18)40-20-11-38-21-19(34)10-37-22(20)21/h6-8,13,19-22,34H,2-5,9-11H2,1H3,(H,30,31,32)/t19-,20-,21-,22-,41?/m1/s1.

What are the key properties of 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide?

4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide has a molecular weight of 613.04 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide is sourced from PubChem (CID 122420436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).