5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C39H42Cl2N4O4 — CID 153338875

About 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 153338875) has the molecular formula C39H42Cl2N4O4 and a molecular weight of 701.70 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 153338875
• Molecular Formula: C39H42Cl2N4O4
• Molecular Weight: 701.70 g/mol
• Exact Mass: 700.26
• IUPAC Name: 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C[C@H](CO)NCc1cc(Cl)c(O[C@@H]2CCc3c(-c4cccc(OC[C@H]5CCCN(C)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C39H42Cl2N4O4/c1-25(22-46)44-20-29-15-34(40)38(16-37(29)48-24-28-14-27(17-42)18-43-19-28)49-35-12-11-31-30(7-3-8-32(31)35)33-9-4-10-36(39(33)41)47-23-26-6-5-13-45(2)21-26/h3-4,7-10,14-16,18-19,25-26,35,44,46H,5-6,11-13,20-24H2,1-2H3/t25-,26+,35-/m1/s1
• InChIKey: VPOTUQLTFFMHNC-USUMGCFOSA-N
• XLogP: 7.76
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 153338875) is 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is C[C@H](CO)NCc1cc(Cl)c(O[C@@H]2CCc3c(-c4cccc(OC[C@H]5CCCN(C)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VPOTUQLTFFMHNC-USUMGCFOSA-N. The full InChI is InChI=1S/C39H42Cl2N4O4/c1-25(22-46)44-20-29-15-34(40)38(16-37(29)48-24-28-14-27(17-42)18-43-19-28)49-35-12-11-31-30(7-3-8-32(31)35)33-9-4-10-36(39(33)41)47-23-26-6-5-13-45(2)21-26/h3-4,7-10,14-16,18-19,25-26,35,44,46H,5-6,11-13,20-24H2,1-2H3/t25-,26+,35-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 701.70 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1R)-4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 153338875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).