5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C43H51ClN4O4 — CID 129046318

IUPAC5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCO[C@@H]1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CCCC[C@H]5C)cc4Cl)c3C)c2C)C1
InChIInChI=1S/C43H51ClN4O4/c1-30-10-5-6-17-48(30)26-36-21-40(44)43(22-42(36)51-28-34-20-33(23-45)24-46-25-34)52-29-35-11-7-12-38(31(35)2)39-13-8-14-41(32(39)3)50-19-9-16-47-18-15-37(27-47)49-4/h7-8,11-14,20-22,24-25,30,37H,5-6,9-10,15-19,26-29H2,1-4H3/t30-,37-/m1/s1
InChIKeyCXQAPBSXDKKHQC-JOCIVYRRSA-N
MW723.36 g/mol
LogP8.91
Rot. Bonds15

About 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046318) has the molecular formula C43H51ClN4O4 and a molecular weight of 723.36 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID129046318
Molecular FormulaC43H51ClN4O4
Molecular Weight723.36 g/mol
Exact Mass722.36
IUPAC Name5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCO[C@@H]1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CCCC[C@H]5C)cc4Cl)c3C)c2C)C1
InChIInChI=1S/C43H51ClN4O4/c1-30-10-5-6-17-48(30)26-36-21-40(44)43(22-42(36)51-28-34-20-33(23-45)24-46-25-34)52-29-35-11-7-12-38(31(35)2)39-13-8-14-41(32(39)3)50-19-9-16-47-18-15-37(27-47)49-4/h7-8,11-14,20-22,24-25,30,37H,5-6,9-10,15-19,26-29H2,1-4H3/t30-,37-/m1/s1
InChIKeyCXQAPBSXDKKHQC-JOCIVYRRSA-N
XLogP8.91
TPSA80.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.36
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046369
5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046290
5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138748723
5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046346
5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046366
5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046343
5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 139502056
1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 145296483
1-[[5-chloro-4-[[2-chloro-3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129019695
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020215
5-[[4-chloro-5-[[2-chloro-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 129049094
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 139501759

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046318) is 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CO[C@@H]1CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CCCC[C@H]5C)cc4Cl)c3C)c2C)C1.
What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is CXQAPBSXDKKHQC-JOCIVYRRSA-N. The full InChI is InChI=1S/C43H51ClN4O4/c1-30-10-5-6-17-48(30)26-36-21-40(44)43(22-42(36)51-28-34-20-33(23-45)24-46-25-34)52-29-35-11-7-12-38(31(35)2)39-13-8-14-41(32(39)3)50-19-9-16-47-18-15-37(27-47)49-4/h7-8,11-14,20-22,24-25,30,37H,5-6,9-10,15-19,26-29H2,1-4H3/t30-,37-/m1/s1.
What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 723.36 g/mol, XLogP of 8.91, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).