5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C36H41ClN6O4 — CID 138687396

About 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138687396) has the molecular formula C36H41ClN6O4 and a molecular weight of 657.22 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138687396
• Molecular Formula: C36H41ClN6O4
• Molecular Weight: 657.22 g/mol
• Exact Mass: 656.29
• IUPAC Name: 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1nn(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c(C)c1CN1CCC(O)C1
• InChI: InChI=1S/C36H41ClN6O4/c1-23-28(5-4-6-34(23)43-25(3)32(24(2)40-43)20-42-10-8-31(45)19-42)22-47-36-13-35(46-21-27-11-26(14-38)15-39-16-27)29(12-33(36)37)17-41-9-7-30(44)18-41/h4-6,11-13,15-16,30-31,44-45H,7-10,17-22H2,1-3H3
• InChIKey: PHOFLIDUQMGIEX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 119.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.22
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 138687396) is 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1nn(-c2cccc(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c(C)c1CN1CCC(O)C1.

What is the InChIKey of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is PHOFLIDUQMGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O4/c1-23-28(5-4-6-34(23)43-25(3)32(24(2)40-43)20-42-10-8-31(45)19-42)22-47-36-13-35(46-21-27-11-26(14-38)15-39-16-27)29(12-33(36)37)17-41-9-7-30(44)18-41/h4-6,11-13,15-16,30-31,44-45H,7-10,17-22H2,1-3H3.

What are the key properties of 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 657.22 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]-5-[[3-[4-[(3-hydroxypyrrolidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).