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

C34H30ClF2N3O3 — CID 134165048

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

5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134165048) has the molecular formula C34H30ClF2N3O3 and a molecular weight of 602.08 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-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-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134165048
• Molecular Formula: C34H30ClF2N3O3
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.19
• IUPAC Name: 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@@H]3c4cccc(-c5ccccc5F)c4C[C@H]3F)c(Cl)cc2CN2CCC(O)CC2)c1
• InChI: InChI=1S/C34H30ClF2N3O3/c35-29-13-23(19-40-10-8-24(41)9-11-40)32(42-20-22-12-21(16-38)17-39-18-22)15-33(29)43-34-27-6-3-5-25(28(27)14-31(34)37)26-4-1-2-7-30(26)36/h1-7,12-13,15,17-18,24,31,34,41H,8-11,14,19-20H2/t31-,34-/m1/s1
• InChIKey: GZUFGVBUPWSCML-QIKUIUABSA-N
• XLogP: 6.96
• 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	602.08
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-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-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 134165048) is 5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-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-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-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-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@@H]3c4cccc(-c5ccccc5F)c4C[C@H]3F)c(Cl)cc2CN2CCC(O)CC2)c1.

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

The InChIKey is GZUFGVBUPWSCML-QIKUIUABSA-N. The full InChI is InChI=1S/C34H30ClF2N3O3/c35-29-13-23(19-40-10-8-24(41)9-11-40)32(42-20-22-12-21(16-38)17-39-18-22)15-33(29)43-34-27-6-3-5-25(28(27)14-31(34)37)26-4-1-2-7-30(26)36/h1-7,12-13,15,17-18,24,31,34,41H,8-11,14,19-20H2/t31-,34-/m1/s1.

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

5-[[4-chloro-5-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 602.08 g/mol, XLogP of 6.96, 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-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134165048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).