4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C40H42Cl2F2N4O10 — CID 135361737

About 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361737) has the molecular formula C40H42Cl2F2N4O10 and a molecular weight of 847.70 g/mol. Its IUPAC name is 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361737
• Molecular Formula: C40H42Cl2F2N4O10
• Molecular Weight: 847.70 g/mol
• Exact Mass: 846.22
• IUPAC Name: 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(O[C@@H]2c3cccc(-c4cccc5c4C[C@@H](F)[C@@H]5Oc4nc(OC)c(CNCC(O)CC(=O)O)cc4Cl)c3C[C@H]2F)c(Cl)cc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C40H42Cl2F2N4O10/c1-55-37-19(15-45-17-21(49)11-33(51)52)9-29(41)39(47-37)57-35-25-7-3-5-23(27(25)13-31(35)43)24-6-4-8-26-28(24)14-32(44)36(26)58-40-30(42)10-20(38(48-40)56-2)16-46-18-22(50)12-34(53)54/h3-10,21-22,31-32,35-36,45-46,49-50H,11-18H2,1-2H3,(H,51,52)(H,53,54)/t21?,22?,31-,32-,35-,36-/m1/s1
• InChIKey: PYZRGVPTEPEAIG-UYQRKEMSSA-N
• XLogP: 5.35
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361737) is 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(O[C@@H]2c3cccc(-c4cccc5c4C[C@@H](F)[C@@H]5Oc4nc(OC)c(CNCC(O)CC(=O)O)cc4Cl)c3C[C@H]2F)c(Cl)cc1CNCC(O)CC(=O)O.

What is the InChIKey of 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is PYZRGVPTEPEAIG-UYQRKEMSSA-N. The full InChI is InChI=1S/C40H42Cl2F2N4O10/c1-55-37-19(15-45-17-21(49)11-33(51)52)9-29(41)39(47-37)57-35-25-7-3-5-23(27(25)13-31(35)43)24-6-4-8-26-28(24)14-32(44)36(26)58-40-30(42)10-20(38(48-40)56-2)16-46-18-22(50)12-34(53)54/h3-10,21-22,31-32,35-36,45-46,49-50H,11-18H2,1-2H3,(H,51,52)(H,53,54)/t21?,22?,31-,32-,35-,36-/m1/s1.

What are the key properties of 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 847.70 g/mol, XLogP of 5.35, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[(1R,2R)-4-[(1R,2R)-1-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).