2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile

C36H26F2N6O2S2 — CID 44517380

IUPAC2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(-n2c(N)c(C#N)c(-c3ccc(F)cc3)c2SSc2c(-c3ccc(F)cc3)c(C#N)c(N)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H26F2N6O2S2/c1-45-27-15-11-25(12-16-27)43-33(41)29(19-39)31(21-3-7-23(37)8-4-21)35(43)47-48-36-32(22-5-9-24(38)10-6-22)30(20-40)34(42)44(36)26-13-17-28(46-2)18-14-26/h3-18H,41-42H2,1-2H3
InChIKeyDQDHWXBVUZNBLK-UHFFFAOYSA-N
MW676.77 g/mol
LogP8.60
Rot. Bonds9

About 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile

2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile (PubChem CID 44517380) has the molecular formula C36H26F2N6O2S2 and a molecular weight of 676.77 g/mol. Its IUPAC name is 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
PubChem CID44517380
Molecular FormulaC36H26F2N6O2S2
Molecular Weight676.77 g/mol
Exact Mass676.15
IUPAC Name2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(-n2c(N)c(C#N)c(-c3ccc(F)cc3)c2SSc2c(-c3ccc(F)cc3)c(C#N)c(N)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H26F2N6O2S2/c1-45-27-15-11-25(12-16-27)43-33(41)29(19-39)31(21-3-7-23(37)8-4-21)35(43)47-48-36-32(22-5-9-24(38)10-6-22)30(20-40)34(42)44(36)26-13-17-28(46-2)18-14-26/h3-18H,41-42H2,1-2H3
InChIKeyDQDHWXBVUZNBLK-UHFFFAOYSA-N
XLogP8.60
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-6-oxopyridine-3,5-dicarbonitrile
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CID 23989728
3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 163213032
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
2-amino-1-[4-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridinyl)phenyl]-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 139225060
2-amino-4-(4-bromophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71835247
5-amino-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 22309790
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
2-amino-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
CID 156877289
2-amino-6-(4-methoxyphenyl)-4-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile (CID 44517380) is 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile is COc1ccc(-n2c(N)c(C#N)c(-c3ccc(F)cc3)c2SSc2c(-c3ccc(F)cc3)c(C#N)c(N)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
The InChIKey is DQDHWXBVUZNBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F2N6O2S2/c1-45-27-15-11-25(12-16-27)43-33(41)29(19-39)31(21-3-7-23(37)8-4-21)35(43)47-48-36-32(22-5-9-24(38)10-6-22)30(20-40)34(42)44(36)26-13-17-28(46-2)18-14-26/h3-18H,41-42H2,1-2H3.
What are the key properties of 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile?
2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile has a molecular weight of 676.77 g/mol, XLogP of 8.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-amino-4-cyano-3-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]disulfanyl]-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 44517380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).