5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C42H45ClF2N4O2 — CID 146437937

About 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146437937) has the molecular formula C42H45ClF2N4O2 and a molecular weight of 711.30 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 146437937
• Molecular Formula: C42H45ClF2N4O2
• Molecular Weight: 711.30 g/mol
• Exact Mass: 710.32
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C/CCN2CCC(F)(F)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C
• InChI: InChI=1S/C42H45ClF2N4O2/c1-30-34(10-4-7-18-49-19-15-42(44,45)29-49)11-8-13-37(30)38-14-9-12-35(31(38)2)28-51-41-22-40(50-27-33-20-32(23-46)24-47-25-33)36(21-39(41)43)26-48-16-5-3-6-17-48/h4,8-14,20-22,24-25H,3,5-7,15-19,26-29H2,1-2H3/b10-4+
• InChIKey: DWOTXSAAKLWFLZ-ONNFQVAWSA-N
• XLogP: 9.78
• TPSA: 61.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.30
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 146437937) is 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(/C=C/CCN2CCC(F)(F)C2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is DWOTXSAAKLWFLZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C42H45ClF2N4O2/c1-30-34(10-4-7-18-49-19-15-42(44,45)29-49)11-8-13-37(30)38-14-9-12-35(31(38)2)28-51-41-22-40(50-27-33-20-32(23-46)24-47-25-33)36(21-39(41)43)26-48-16-5-3-6-17-48/h4,8-14,20-22,24-25H,3,5-7,15-19,26-29H2,1-2H3/b10-4+.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 711.30 g/mol, XLogP of 9.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146437937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).