5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C42H45Cl2FN4O4 — CID 138616625

About 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616625) has the molecular formula C42H45Cl2FN4O4 and a molecular weight of 759.75 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616625
• Molecular Formula: C42H45Cl2FN4O4
• Molecular Weight: 759.75 g/mol
• Exact Mass: 758.28
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5Cl)cccc43)c(Cl)cc2CN[C@H]2CCC[C@@H]2O)c1
• InChI: InChI=1S/C42H45Cl2FN4O4/c43-35-20-29(25-48-36-8-3-9-37(36)50)40(52-26-28-19-27(22-46)23-47-24-28)21-41(35)53-38-12-11-32-31(5-1-6-33(32)38)34-7-2-10-39(42(34)44)51-18-4-15-49-16-13-30(45)14-17-49/h1-2,5-7,10,19-21,23-24,30,36-38,48,50H,3-4,8-9,11-18,25-26H2/t36-,37-,38-/m0/s1
• InChIKey: QOVJFCWNYQZCSC-QXUSSCGESA-N
• XLogP: 8.78
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.75
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616625) is 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC(F)CC6)c5Cl)cccc43)c(Cl)cc2CN[C@H]2CCC[C@@H]2O)c1.

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

The InChIKey is QOVJFCWNYQZCSC-QXUSSCGESA-N. The full InChI is InChI=1S/C42H45Cl2FN4O4/c43-35-20-29(25-48-36-8-3-9-37(36)50)40(52-26-28-19-27(22-46)23-47-24-28)21-41(35)53-38-12-11-32-31(5-1-6-33(32)38)34-7-2-10-39(42(34)44)51-18-4-15-49-16-13-30(45)14-17-49/h1-2,5-7,10,19-21,23-24,30,36-38,48,50H,3-4,8-9,11-18,25-26H2/t36-,37-,38-/m0/s1.

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

5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 759.75 g/mol, XLogP of 8.78, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-4-[2-chloro-3-[3-(4-fluoropiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).