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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide

C25H25ClF2N4O8S — CID 122420443

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide (PubChem CID 122420443) has the molecular formula C25H25ClF2N4O8S and a molecular weight of 615.01 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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide.

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide
• PubChem CID: 122420443
• Molecular Formula: C25H25ClF2N4O8S
• Molecular Weight: 615.01 g/mol
• Exact Mass: 614.10
• 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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide
• SMILES: O=C(N=S1(=O)CCC(O)CC1)c1cc(F)c(COc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
• InChI: InChI=1S/C25H25ClF2N4O8S/c26-14-7-17-22(31-25(29-17)40-19-10-38-20-18(34)9-37-21(19)20)30-24(14)39-8-13-15(27)5-11(6-16(13)28)23(35)32-41(36)3-1-12(33)2-4-41/h5-7,12,18-21,33-34H,1-4,8-10H2,(H,29,30,31)/t12?,18-,19-,20-,21-,41?/m1/s1
• InChIKey: AYVZZKSNOWRIHB-RZMTVFNUSA-N
• XLogP: 2.14
• TPSA: 165.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.01
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide?

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide (CID 122420443) 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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide.

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide?

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide is O=C(N=S1(=O)CCC(O)CC1)c1cc(F)c(COc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1.

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide?

The InChIKey is AYVZZKSNOWRIHB-RZMTVFNUSA-N. The full InChI is InChI=1S/C25H25ClF2N4O8S/c26-14-7-17-22(31-25(29-17)40-19-10-38-20-18(34)9-37-21(19)20)30-24(14)39-8-13-15(27)5-11(6-16(13)28)23(35)32-41(36)3-1-12(33)2-4-41/h5-7,12,18-21,33-34H,1-4,8-10H2,(H,29,30,31)/t12?,18-,19-,20-,21-,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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide?

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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide has a molecular weight of 615.01 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide is sourced from PubChem (CID 122420443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).