[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride

C43H39ClN10O6S2 — CID 69035719

IUPAC[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1.Cl
InChIInChI=1S/C24H23N5O4S.C19H15N5O2S.ClH/c1-24(2,3)16-28(23(30)31)14-17-11-21(19-8-6-10-27-20(19)13-26)29(15-17)34(32,33)22-9-5-4-7-18(22)12-25;1-22-12-14-9-18(16-6-4-8-23-17(16)11-21)24(13-14)27(25,26)19-7-3-2-5-15(19)10-20;/h4-11,15H,14,16H2,1-3H3,(H,30,31);2-9,13,22H,12H2,1H3;1H
InChIKeyLHSMTIIYXDYRIN-UHFFFAOYSA-N
MW891.44 g/mol
LogP6.73
Rot. Bonds11

About [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride

[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 69035719) has the molecular formula C43H39ClN10O6S2 and a molecular weight of 891.44 g/mol. Its IUPAC name is [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
PubChem CID69035719
Molecular FormulaC43H39ClN10O6S2
Molecular Weight891.44 g/mol
Exact Mass890.22
IUPAC Name[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1.Cl
InChIInChI=1S/C24H23N5O4S.C19H15N5O2S.ClH/c1-24(2,3)16-28(23(30)31)14-17-11-21(19-8-6-10-27-20(19)13-26)29(15-17)34(32,33)22-9-5-4-7-18(22)12-25;1-22-12-14-9-18(16-6-4-8-23-17(16)11-21)24(13-14)27(25,26)19-7-3-2-5-15(19)10-20;/h4-11,15H,14,16H2,1-3H3,(H,30,31);2-9,13,22H,12H2,1H3;1H
InChIKeyLHSMTIIYXDYRIN-UHFFFAOYSA-N
XLogP6.73
TPSA251.65 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.44
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride (CID 69035719) is [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride is CC(C)(C)CN(Cc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1)C(=O)O.CNCc1cc(-c2cccnc2C#N)n(S(=O)(=O)c2ccccc2C#N)c1.Cl.
What is the InChIKey of [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is LHSMTIIYXDYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S.C19H15N5O2S.ClH/c1-24(2,3)16-28(23(30)31)14-17-11-21(19-8-6-10-27-20(19)13-26)29(15-17)34(32,33)22-9-5-4-7-18(22)12-25;1-22-12-14-9-18(16-6-4-8-23-17(16)11-21)24(13-14)27(25,26)19-7-3-2-5-15(19)10-20;/h4-11,15H,14,16H2,1-3H3,(H,30,31);2-9,13,22H,12H2,1H3;1H.
What are the key properties of [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride?
[1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 891.44 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanophenyl)sulfonyl-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;3-[1-(2-cyanophenyl)sulfonyl-4-(methylaminomethyl)pyrrol-2-yl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 69035719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).