2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C82H79BI3N17O12S3 — CID 159115186

IUPAC2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(N)C#N.Cc1nn(C(C)C)cc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/2C23H18IN5O3S.C19H12IN3O4S.C13H23BN2O2.C4H8N2/c2*1-23(2,14-25)28-22(30)19-10-6-9-18(27-19)16-11-15-12-20(24)29(21(15)26-13-16)33(31,32)17-7-4-3-5-8-17;20-17-10-12-9-13(15-7-4-8-16(22-15)19(24)25)11-21-18(12)23(17)28(26,27)14-5-2-1-3-6-14;1-9(2)16-8-11(10(3)15-16)14-17-12(4,5)13(6,7)18-14;1-4(2,6)3-5/h2*3-13H,1-2H3,(H,28,30);1-11H,(H,24,25);8-9H,1-7H3;6H2,1-2H3
InChIKeyKEZKWTBORXPTHO-UHFFFAOYSA-N
MW1982.37 g/mol
LogP13.90
Rot. Bonds16

About 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159115186) has the molecular formula C82H79BI3N17O12S3 and a molecular weight of 1982.37 g/mol. Its IUPAC name is 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159115186
Molecular FormulaC82H79BI3N17O12S3
Molecular Weight1982.37 g/mol
Exact Mass1981.25
IUPAC Name2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(N)C#N.Cc1nn(C(C)C)cc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/2C23H18IN5O3S.C19H12IN3O4S.C13H23BN2O2.C4H8N2/c2*1-23(2,14-25)28-22(30)19-10-6-9-18(27-19)16-11-15-12-20(24)29(21(15)26-13-16)33(31,32)17-7-4-3-5-8-17;20-17-10-12-9-13(15-7-4-8-16(22-15)19(24)25)11-21-18(12)23(17)28(26,27)14-5-2-1-3-6-14;1-9(2)16-8-11(10(3)15-16)14-17-12(4,5)13(6,7)18-14;1-4(2,6)3-5/h2*3-13H,1-2H3,(H,28,30);1-11H,(H,24,25);8-9H,1-7H3;6H2,1-2H3
InChIKeyKEZKWTBORXPTHO-UHFFFAOYSA-N
XLogP13.90
TPSA423.72 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.37
LogP ≤ 513.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

CID 157715093
CID 157715093
2-amino-2-methylpropanenitrile;6-[1-(benzenesulfonyl)-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide;N-(2-cyanopropan-2-yl)-6-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide;N-(2-cyanopropan-2-yl)-6-[2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide;6-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid
CID 158130467
1-(benzenesulfonyl)-5-bromo-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine);6-bromopyridine-2-carboxylic acid;tert-butyl N-[1-[6-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate;bis(tert-butyl N-[1-(6-bromopyridine-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate);tert-butyl N-[1-[6-[2-(1,3-dimethylpyrazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-methyl-N-pyrrolidin-3-ylcarbamate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158558273
3-amino-2,2-dimethylpropanenitrile;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyano-2-methylpropyl)pyridine-2-carboxamide;6-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;N-(2-cyano-2-methylpropyl)-6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
CID 158753226
2-[1-(benzenesulfonyl)-2-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158756811
1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-amine;2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;tert-butyl 2-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]acetate;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;bis(1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone);1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160379142
CID 160794821
CID 160794821
CID 161233891
CID 161233891
CID 161860942
CID 161860942
cis-(1S,3R)-1-N-[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]cyclohexyl]-1-pyrazolo[1,5-a]pyrimidin-5-ylethanone;pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 161901111
6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbaldehyde;6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile;[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methanol;(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine;(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile;(6R)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonitrile
CID 172962499

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159115186) is 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(C#N)NC(=O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.CC(C)(N)C#N.Cc1nn(C(C)C)cc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KEZKWTBORXPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18IN5O3S.C19H12IN3O4S.C13H23BN2O2.C4H8N2/c2*1-23(2,14-25)28-22(30)19-10-6-9-18(27-19)16-11-15-12-20(24)29(21(15)26-13-16)33(31,32)17-7-4-3-5-8-17;20-17-10-12-9-13(15-7-4-8-16(22-15)19(24)25)11-21-18(12)23(17)28(26,27)14-5-2-1-3-6-14;1-9(2)16-8-11(10(3)15-16)14-17-12(4,5)13(6,7)18-14;1-4(2,6)3-5/h2*3-13H,1-2H3,(H,28,30);1-11H,(H,24,25);8-9H,1-7H3;6H2,1-2H3.
What are the key properties of 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1982.37 g/mol, XLogP of 13.90, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropanenitrile;bis(6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide);6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid;3-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).