5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

C40H45ClN4O5 — CID 156665070

About 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156665070) has the molecular formula C40H45ClN4O5 and a molecular weight of 697.28 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 156665070
• Molecular Formula: C40H45ClN4O5
• Molecular Weight: 697.28 g/mol
• Exact Mass: 696.31
• IUPAC Name: 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1CCC2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C)CO)cc1Cl
• InChI: InChI=1S/C40H45ClN4O5/c1-26(24-46)44-22-30-17-36(41)40(18-39(30)49-25-29-16-28(19-42)20-43-21-29)50-38-11-10-34-33(7-3-8-35(34)38)32-6-4-9-37(27(32)2)48-15-5-13-45-14-12-31(47)23-45/h3-4,6-9,16-18,20-21,26,31,38,44,46-47H,5,10-15,22-25H2,1-2H3/t26-,31-,38?/m1/s1
• InChIKey: BXSLYTKNCDEFJS-CNJCNFDLSA-N
• XLogP: 6.53
• TPSA: 120.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.28
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 156665070) is 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc2c1CCC2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C)CO)cc1Cl.

What is the InChIKey of 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is BXSLYTKNCDEFJS-CNJCNFDLSA-N. The full InChI is InChI=1S/C40H45ClN4O5/c1-26(24-46)44-22-30-17-36(41)40(18-39(30)49-25-29-16-28(19-42)20-43-21-29)50-38-11-10-34-33(7-3-8-35(34)38)32-6-4-9-37(27(32)2)48-15-5-13-45-14-12-31(47)23-45/h3-4,6-9,16-18,20-21,26,31,38,44,46-47H,5,10-15,22-25H2,1-2H3/t26-,31-,38?/m1/s1.

What are the key properties of 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 697.28 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-5-[[4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156665070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).