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

C40H41Cl2N5O4 — CID 138616875

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

5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138616875) has the molecular formula C40H41Cl2N5O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138616875
• Molecular Formula: C40H41Cl2N5O4
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.25
• IUPAC Name: 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC6)c5Cl)cccc43)c(Cl)cc2CNC[C@@H]2CCC(=O)N2)c1
• InChI: InChI=1S/C40H41Cl2N5O4/c41-34-18-28(23-45-24-29-9-12-39(48)46-29)37(50-25-27-17-26(20-43)21-44-22-27)19-38(34)51-35-11-10-31-30(5-1-6-32(31)35)33-7-2-8-36(40(33)42)49-16-4-15-47-13-3-14-47/h1-2,5-8,17-19,21-22,29,35,45H,3-4,9-16,23-25H2,(H,46,48)/t29-,35-/m0/s1
• InChIKey: AYMRRFYKXREYBB-YTWZBVJHSA-N
• XLogP: 7.42
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	7.42
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-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 138616875) is 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cccc(OCCCN6CCC6)c5Cl)cccc43)c(Cl)cc2CNC[C@@H]2CCC(=O)N2)c1.

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

The InChIKey is AYMRRFYKXREYBB-YTWZBVJHSA-N. The full InChI is InChI=1S/C40H41Cl2N5O4/c41-34-18-28(23-45-24-29-9-12-39(48)46-29)37(50-25-27-17-26(20-43)21-44-22-27)19-38(34)51-35-11-10-31-30(5-1-6-32(31)35)33-7-2-8-36(40(33)42)49-16-4-15-47-13-3-14-47/h1-2,5-8,17-19,21-22,29,35,45H,3-4,9-16,23-25H2,(H,46,48)/t29-,35-/m0/s1.

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

5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 726.71 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[(1S)-4-[3-[3-(azetidin-1-yl)propoxy]-2-chlorophenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-4-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138616875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).