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

C35H33ClFN3O4 — CID 134164979

About 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134164979) has the molecular formula C35H33ClFN3O4 and a molecular weight of 614.12 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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134164979
• Molecular Formula: C35H33ClFN3O4
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.21
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CCC(O)CC3)cc2Cl)c1F
• InChI: InChI=1S/C35H33ClFN3O4/c1-42-32-7-3-6-29(35(32)37)26-4-2-5-28-27(26)8-9-31(28)44-34-16-33(43-21-23-14-22(17-38)18-39-19-23)24(15-30(34)36)20-40-12-10-25(41)11-13-40/h2-7,14-16,18-19,25,31,41H,8-13,20-21H2,1H3/t31-/m0/s1
• InChIKey: MSJURGYYHNYHQP-HKBQPEDESA-N
• XLogP: 7.02
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134164979) is 5-[[4-chloro-5-[[(1S)-4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1cccc(-c2cccc3c2CC[C@@H]3Oc2cc(OCc3cncc(C#N)c3)c(CN3CCC(O)CC3)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is MSJURGYYHNYHQP-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33ClFN3O4/c1-42-32-7-3-6-29(35(32)37)26-4-2-5-28-27(26)8-9-31(28)44-34-16-33(43-21-23-14-22(17-38)18-39-19-23)24(15-30(34)36)20-40-12-10-25(41)11-13-40/h2-7,14-16,18-19,25,31,41H,8-13,20-21H2,1H3/t31-/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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 614.12 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 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-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134164979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).