5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C34H33ClFN3O4 — CID 134165045

About 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165045) has the molecular formula C34H33ClFN3O4 and a molecular weight of 602.11 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134165045
• Molecular Formula: C34H33ClFN3O4
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.21
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CNCC(C)(C)O)cc2Cl)c1F
• InChI: InChI=1S/C34H33ClFN3O4/c1-34(2,40)20-39-18-23-13-28(35)32(14-31(23)42-19-22-12-21(15-37)16-38-17-22)43-29-11-10-25-24(6-4-7-26(25)29)27-8-5-9-30(41-3)33(27)36/h4-9,12-14,16-17,29,39-40H,10-11,18-20H2,1-3H3/t29-/m0/s1
• InChIKey: AEVKMXKRJXBMEK-LJAQVGFWSA-N
• XLogP: 6.93
• TPSA: 96.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165045) is 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CNCC(C)(C)O)cc2Cl)c1F.

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

The InChIKey is AEVKMXKRJXBMEK-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33ClFN3O4/c1-34(2,40)20-39-18-23-13-28(35)32(14-31(23)42-19-22-12-21(15-37)16-38-17-22)43-29-11-10-25-24(6-4-7-26(25)29)27-8-5-9-30(41-3)33(27)36/h4-9,12-14,16-17,29,39-40H,10-11,18-20H2,1-3H3/t29-/m0/s1.

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

5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 602.11 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).