5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C35H33ClFN3O3 — CID 134164988

About 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134164988) has the molecular formula C35H33ClFN3O3 and a molecular weight of 598.12 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134164988
• Molecular Formula: C35H33ClFN3O3
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.22
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CCC[C@@H](O)C3)cc2Cl)c1F
• InChI: InChI=1S/C35H33ClFN3O3/c1-22-5-2-9-30(35(22)37)27-7-3-8-29-28(27)10-11-32(29)43-34-15-33(42-21-24-13-23(16-38)17-39-18-24)25(14-31(34)36)19-40-12-4-6-26(41)20-40/h2-3,5,7-9,13-15,17-18,26,32,41H,4,6,10-12,19-21H2,1H3/t26-,32+/m1/s1
• InChIKey: HGKPINGUDWBLCR-DICHSLLOSA-N
• XLogP: 7.32
• TPSA: 78.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134164988) is 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CCC[C@@H](O)C3)cc2Cl)c1F.

What is the InChIKey of 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is HGKPINGUDWBLCR-DICHSLLOSA-N. The full InChI is InChI=1S/C35H33ClFN3O3/c1-22-5-2-9-30(35(22)37)27-7-3-8-29-28(27)10-11-32(29)43-34-15-33(42-21-24-13-23(16-38)17-39-18-24)25(14-31(34)36)19-40-12-4-6-26(41)20-40/h2-3,5,7-9,13-15,17-18,26,32,41H,4,6,10-12,19-21H2,1H3/t26-,32+/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 598.12 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134164988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).