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

C43H47ClFN5O4 — CID 138616608

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

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616608) has the molecular formula C43H47ClFN5O4 and a molecular weight of 752.33 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616608
• Molecular Formula: C43H47ClFN5O4
• Molecular Weight: 752.33 g/mol
• Exact Mass: 751.33
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCC2CCC(=O)N2)cc1Cl
• InChI: InChI=1S/C43H47ClFN5O4/c1-28-34(5-3-8-39(28)52-18-4-15-50-16-13-32(45)14-17-50)35-6-2-7-37-36(35)10-11-40(37)54-42-21-41(53-27-30-19-29(22-46)23-47-24-30)31(20-38(42)44)25-48-26-33-9-12-43(51)49-33/h2-3,5-8,19-21,23-24,32-33,40,48H,4,9-18,25-27H2,1H3,(H,49,51)/t33?,40-/m0/s1
• InChIKey: RXCRAPAQNGZLKD-JQKQRDFRSA-N
• XLogP: 7.80
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.33
LogP ≤ 5	7.80
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-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616608) is 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CCC(F)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CNCC2CCC(=O)N2)cc1Cl.

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

The InChIKey is RXCRAPAQNGZLKD-JQKQRDFRSA-N. The full InChI is InChI=1S/C43H47ClFN5O4/c1-28-34(5-3-8-39(28)52-18-4-15-50-16-13-32(45)14-17-50)35-6-2-7-37-36(35)10-11-40(37)54-42-21-41(53-27-30-19-29(22-46)23-47-24-30)31(20-38(42)44)25-48-26-33-9-12-43(51)49-33/h2-3,5-8,19-21,23-24,32-33,40,48H,4,9-18,25-27H2,1H3,(H,49,51)/t33?,40-/m0/s1.

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

5-[[4-chloro-5-[[(1S)-4-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 752.33 g/mol, XLogP of 7.80, 15 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-[3-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).