5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

C43H40BrCl2N7O4 — CID 167160068

IUPAC5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Br)cc2CNCC2CCC(=O)N2)c1
InChIInChI=1S/C43H40BrCl2N7O4/c44-37-16-31(21-50-23-33-12-14-39(55)52-33)42(56-24-28-15-27(17-47)19-48-20-28)53-43(37)57-25-30-3-1-5-35(40(30)45)36-6-2-4-34(41(36)46)29-9-7-26(8-10-29)18-49-22-32-11-13-38(54)51-32/h1-10,15-16,19-20,32-33,49-50H,11-14,18,21-25H2,(H,51,54)(H,52,55)
InChIKeyVNTMARDEZUCDSQ-UHFFFAOYSA-N
MW869.65 g/mol
LogP7.65
Rot. Bonds16

About 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 167160068) has the molecular formula C43H40BrCl2N7O4 and a molecular weight of 869.65 g/mol. Its IUPAC name is 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
PubChem CID167160068
Molecular FormulaC43H40BrCl2N7O4
Molecular Weight869.65 g/mol
Exact Mass867.17
IUPAC Name5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Br)cc2CNCC2CCC(=O)N2)c1
InChIInChI=1S/C43H40BrCl2N7O4/c44-37-16-31(21-50-23-33-12-14-39(55)52-33)42(56-24-28-15-27(17-47)19-48-20-28)53-43(37)57-25-30-3-1-5-35(40(30)45)36-6-2-4-34(41(36)46)29-9-7-26(8-10-29)18-49-22-32-11-13-38(54)51-32/h1-10,15-16,19-20,32-33,49-50H,11-14,18,21-25H2,(H,51,54)(H,52,55)
InChIKeyVNTMARDEZUCDSQ-UHFFFAOYSA-N
XLogP7.65
TPSA150.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.65
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(3S)-4-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 148624198
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 142460116
(2S)-2-[[6-[[3-[3-[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-bromo-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]propanoic acid
CID 167160416
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802978
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[6-oxo-7-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolizin-2-yl]phenyl]phenyl]methoxy]-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 166692562
(2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156559693
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-[2,4-dichloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156559983
(2S)-2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560094
2-[[5-chloro-4-[[4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560129
(2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156560096
(3R)-7-[4-[3-[3-[[3-bromo-5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[(3,5-dicyanophenyl)methoxy]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;(3R)-6-[4-[[3-[3-[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-phenylphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]propyl]pyrrolidin-2-one;(5R)-5-[3-[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]propyl]pyrrolidin-2-one
CID 159566750
(2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158969554

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (CID 167160068) is 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)c3Cl)c(Br)cc2CNCC2CCC(=O)N2)c1.
What is the InChIKey of 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The InChIKey is VNTMARDEZUCDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40BrCl2N7O4/c44-37-16-31(21-50-23-33-12-14-39(55)52-33)42(56-24-28-15-27(17-47)19-48-20-28)53-43(37)57-25-30-3-1-5-35(40(30)45)36-6-2-4-34(41(36)46)29-9-7-26(8-10-29)18-49-22-32-11-13-38(54)51-32/h1-10,15-16,19-20,32-33,49-50H,11-14,18,21-25H2,(H,51,54)(H,52,55).
What are the key properties of 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 869.65 g/mol, XLogP of 7.65, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-6-[[2-chloro-3-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167160068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).