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

C36H35Cl2N3O4 — CID 163997941

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

5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 163997941) has the molecular formula C36H35Cl2N3O4 and a molecular weight of 644.60 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 163997941
• Molecular Formula: C36H35Cl2N3O4
• Molecular Weight: 644.60 g/mol
• Exact Mass: 643.20
• IUPAC Name: 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CN1CCC[C@H](COc2cccc(-c3cccc4c3CCC4Oc3cc(OCc4cncc(C#N)c4)c(CO)cc3Cl)c2Cl)C1
• InChI: InChI=1S/C36H35Cl2N3O4/c1-41-12-4-5-23(19-41)21-43-33-9-3-8-30(36(33)38)27-6-2-7-29-28(27)10-11-32(29)45-35-15-34(26(20-42)14-31(35)37)44-22-25-13-24(16-39)17-40-18-25/h2-3,6-9,13-15,17-18,23,32,42H,4-5,10-12,19-22H2,1H3/t23-,32?/m0/s1
• InChIKey: UGJDRTUHUNQUAA-SZGIACGNSA-N
• XLogP: 7.79
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 163997941) is 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is CN1CCC[C@H](COc2cccc(-c3cccc4c3CCC4Oc3cc(OCc4cncc(C#N)c4)c(CO)cc3Cl)c2Cl)C1.

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

The InChIKey is UGJDRTUHUNQUAA-SZGIACGNSA-N. The full InChI is InChI=1S/C36H35Cl2N3O4/c1-41-12-4-5-23(19-41)21-43-33-9-3-8-30(36(33)38)27-6-2-7-29-28(27)10-11-32(29)45-35-15-34(26(20-42)14-31(35)37)44-22-25-13-24(16-39)17-40-18-25/h2-3,6-9,13-15,17-18,23,32,42H,4-5,10-12,19-22H2,1H3/t23-,32?/m0/s1.

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

5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 644.60 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[4-[2-chloro-3-[[(3S)-1-methylpiperidin-3-yl]methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163997941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).