acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

C47H50N14O6 — CID 162260982

IUPACacetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
SMILESC.CC(=O)N(c1cc(C#N)ccn1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.CC(=O)OC(C)=O.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N7O2.C20H19N7O.C4H6O3.CH4/c1-15-11-18(28(16(2)30)21-12-17(13-23)7-8-24-21)14-27(15)22(31)19-5-3-4-6-20(19)29-25-9-10-26-29;1-14-10-16(25-19-11-15(12-21)6-7-22-19)13-26(14)20(28)17-4-2-3-5-18(17)27-23-8-9-24-27;1-3(5)7-4(2)6;/h3-10,12,15,18H,11,14H2,1-2H3;2-9,11,14,16H,10,13H2,1H3,(H,22,25);1-2H3;1H4/t15-,18-;14-,16-;;/m11../s1
InChIKeyZZGCDFVFHKUDQR-BGYPGUHTSA-N
MW907.01 g/mol
LogP5.17
Rot. Bonds8

About acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (PubChem CID 162260982) has the molecular formula C47H50N14O6 and a molecular weight of 907.01 g/mol. Its IUPAC name is acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Nameacetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
PubChem CID162260982
Molecular FormulaC47H50N14O6
Molecular Weight907.01 g/mol
Exact Mass906.40
IUPAC Nameacetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
SMILESC.CC(=O)N(c1cc(C#N)ccn1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.CC(=O)OC(C)=O.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N7O2.C20H19N7O.C4H6O3.CH4/c1-15-11-18(28(16(2)30)21-12-17(13-23)7-8-24-21)14-27(15)22(31)19-5-3-4-6-20(19)29-25-9-10-26-29;1-14-10-16(25-19-11-15(12-21)6-7-22-19)13-26(14)20(28)17-4-2-3-5-18(17)27-23-8-9-24-27;1-3(5)7-4(2)6;/h3-10,12,15,18H,11,14H2,1-2H3;2-9,11,14,16H,10,13H2,1H3,(H,22,25);1-2H3;1H4/t15-,18-;14-,16-;;/m11../s1
InChIKeyZZGCDFVFHKUDQR-BGYPGUHTSA-N
XLogP5.17
TPSA251.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813
[(2S,3R)-2-methyl-3-(pyridin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271311
[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271313
[2-[(5-Methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412201
[2-(Triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412384
[2-(Pyridin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412928
6-(((1S,2R,4R)-7-(3-fluoro-2-(2H-1,2,3-triazol-2-yl)benzoyl)-7-azabicyclo[2.2.1]heptan-2-yl)amino)nicotinonitrile
CID 118882317
2-(((3R,6R)-1-(2-(2H-tetrazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072814
2-(((3R,6R)-1-(2-(2H-1,2,3-Triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)-3-methylisonicotinonitrile
CID 76072837
2-(((3R,6R)-1-(2-(2H-1,2,3-Triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)(methyl)amino)isonicotinonitrile
CID 76072842
2-{ethyl[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl} piperidin-3-yl]amino}-pyridine-4-carbonitrile
CID 76072869
2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl](prop-2-en-1-yl)amino}pyridine-4-carbonitrile
CID 76072870

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (CID 162260982) is acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is C.CC(=O)N(c1cc(C#N)ccn1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.CC(=O)OC(C)=O.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The InChIKey is ZZGCDFVFHKUDQR-BGYPGUHTSA-N. The full InChI is InChI=1S/C22H21N7O2.C20H19N7O.C4H6O3.CH4/c1-15-11-18(28(16(2)30)21-12-17(13-23)7-8-24-21)14-27(15)22(31)19-5-3-4-6-20(19)29-25-9-10-26-29;1-14-10-16(25-19-11-15(12-21)6-7-22-19)13-26(14)20(28)17-4-2-3-5-18(17)27-23-8-9-24-27;1-3(5)7-4(2)6;/h3-10,12,15,18H,11,14H2,1-2H3;2-9,11,14,16H,10,13H2,1H3,(H,22,25);1-2H3;1H4/t15-,18-;14-,16-;;/m11../s1.
What are the key properties of acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile has a molecular weight of 907.01 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;N-(4-cyano-2-pyridinyl)-N-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]acetamide;methane;2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 162260982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).