N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

C25H29ClFN5O6S2 — CID 145389923

About N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (PubChem CID 145389923) has the molecular formula C25H29ClFN5O6S2 and a molecular weight of 614.12 g/mol. Its IUPAC name is N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
• PubChem CID: 145389923
• Molecular Formula: C25H29ClFN5O6S2
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.12
• IUPAC Name: N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
• SMILES: C=S1C[C@@H](O)[C@H]2OC[C@@H](Oc3nc4nc(NC5CCc6cc(OCCNS(C)(=O)=O)cc(F)c65)c(Cl)cc4[nH]3)[C@H]21
• InChI: InChI=1S/C25H29ClFN5O6S2/c1-39-11-18(33)21-22(39)19(10-37-21)38-25-30-17-9-14(26)23(31-24(17)32-25)29-16-4-3-12-7-13(8-15(27)20(12)16)36-6-5-28-40(2,34)35/h7-9,16,18-19,21-22,28,33H,1,3-6,10-11H2,2H3,(H2,29,30,31,32)/t16?,18-,19-,21-,22-,39?/m1/s1
• InChIKey: DJDONHHOZGTZOQ-YFGKOAKBSA-N
• XLogP: 2.37
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (CID 145389923) is N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is C=S1C[C@@H](O)[C@H]2OC[C@@H](Oc3nc4nc(NC5CCc6cc(OCCNS(C)(=O)=O)cc(F)c65)c(Cl)cc4[nH]3)[C@H]21.

What is the InChIKey of N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

The InChIKey is DJDONHHOZGTZOQ-YFGKOAKBSA-N. The full InChI is InChI=1S/C25H29ClFN5O6S2/c1-39-11-18(33)21-22(39)19(10-37-21)38-25-30-17-9-14(26)23(31-24(17)32-25)29-16-4-3-12-7-13(8-15(27)20(12)16)36-6-5-28-40(2,34)35/h7-9,16,18-19,21-22,28,33H,1,3-6,10-11H2,2H3,(H2,29,30,31,32)/t16?,18-,19-,21-,22-,39?/m1/s1.

What are the key properties of N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 614.12 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 145389923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).