5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile

C43H52F2N4O5 — CID 129049854

IUPAC5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCOCCCN(CCO)Cc1cc(C)c(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C43H52F2N4O5/c1-31-21-37(27-48(17-18-50)14-7-19-51-4)42(53-28-35-22-34(24-46)25-47-26-35)23-41(31)54-29-36-9-5-10-38(32(36)2)39-11-6-12-40(33(39)3)52-20-8-15-49-16-13-43(44,45)30-49/h5-6,9-12,21-23,25-26,50H,7-8,13-20,27-30H2,1-4H3
InChIKeyLOXYZHQEWUHXRA-UHFFFAOYSA-N
MW742.91 g/mol
LogP7.64
Rot. Bonds20

About 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129049854) has the molecular formula C43H52F2N4O5 and a molecular weight of 742.91 g/mol. Its IUPAC name is 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID129049854
Molecular FormulaC43H52F2N4O5
Molecular Weight742.91 g/mol
Exact Mass742.39
IUPAC Name5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCOCCCN(CCO)Cc1cc(C)c(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C43H52F2N4O5/c1-31-21-37(27-48(17-18-50)14-7-19-51-4)42(53-28-35-22-34(24-46)25-47-26-35)23-41(31)54-29-36-9-5-10-38(32(36)2)39-11-6-12-40(33(39)3)52-20-8-15-49-16-13-43(44,45)30-49/h5-6,9-12,21-23,25-26,50H,7-8,13-20,27-30H2,1-4H3
InChIKeyLOXYZHQEWUHXRA-UHFFFAOYSA-N
XLogP7.64
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid
CID 145296425
5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 163449412
1-[3-[3-[3-[[4-(aminomethyl)-5-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenoxy]methyl]-2-methylphenyl]-2-chlorophenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid;3-hydroxy-2-methylpropanoic acid
CID 145296237
5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129049532
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
2-[1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-3-hydroxypyrrolidin-3-yl]acetic acid
CID 145296345
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155050918
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
5-[[4-chloro-2-[[ethyl(2H-tetrazol-5-ylmethyl)amino]methyl]-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 174225178
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129037033
5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129037135
5-[[4-chloro-2-[1-[1,3-dihydroxypropan-2-yl(methyl)amino]ethyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 145296259

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 129049854) is 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is COCCCN(CCO)Cc1cc(C)c(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is LOXYZHQEWUHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N4O5/c1-31-21-37(27-48(17-18-50)14-7-19-51-4)42(53-28-35-22-34(24-46)25-47-26-35)23-41(31)54-29-36-9-5-10-38(32(36)2)39-11-6-12-40(33(39)3)52-20-8-15-49-16-13-43(44,45)30-49/h5-6,9-12,21-23,25-26,50H,7-8,13-20,27-30H2,1-4H3.
What are the key properties of 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 742.91 g/mol, XLogP of 7.64, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).