2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole

C64H92FN11O6 — CID 161483523

IUPAC2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
SMILESCC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2c(c1)C(=O)NC2.COc1cc(C(C)C)ccn1
InChIInChI=1S/C10H12FNO.C10H12N2O.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-8-9(11-4-7)5-12-10(8)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-6H,1-2H3,(H2,12,13);3-4,6H,5H2,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6)
InChIKeyWERGRWXIKQVYAC-UHFFFAOYSA-N
MW1130.51 g/mol
LogP12.37
Rot. Bonds9

About 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole

2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole (PubChem CID 161483523) has the molecular formula C64H92FN11O6 and a molecular weight of 1130.51 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole.

Molecular Properties

Compound Name2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
PubChem CID161483523
Molecular FormulaC64H92FN11O6
Molecular Weight1130.51 g/mol
Exact Mass1129.72
IUPAC Name2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
SMILESCC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2c(c1)C(=O)NC2.COc1cc(C(C)C)ccn1
InChIInChI=1S/C10H12FNO.C10H12N2O.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-8-9(11-4-7)5-12-10(8)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-6H,1-2H3,(H2,12,13);3-4,6H,5H2,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6)
InChIKeyWERGRWXIKQVYAC-UHFFFAOYSA-N
XLogP12.37
TPSA273.63 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.51
LogP ≤ 512.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole with MolForge

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Related Compounds

4-amino-5-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)amino]phenyl]-N-(2,2,2-trifluoroethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 16222156
[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-[4-[(2R)-2-(4-fluorophenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 118199906
N-[5-[3-[7-(3-fluoro-5-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136937650
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137038697
3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide
CID 137156323
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 138603649
8-cyclopentyl-N-[[3-fluoro-5-[1-(6-methoxy-3-pyridinyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
CID 170765527
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-8-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-6-yl]methanone
CID 176166783
1-[5-[4-(4-ethyl-3-pyridinyl)-7-fluoro-2-[4-(6-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171191
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171472
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 87548335
3-[8-[[4-(8-amino-2-methylimidazo[1,2-a]pyrazin-3-yl)-2-methylpyrazol-2-ium-1-yl]amino]-2-piperidin-4-ylimidazo[1,2-a]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 90981301

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The IUPAC name of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole (CID 161483523) is 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole.
What is the SMILES notation for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The canonical SMILES for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole is CC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.CC(C)c1cnc2c(c1)C(=O)NC2.COc1cc(C(C)C)ccn1.
What is the InChIKey of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The InChIKey is WERGRWXIKQVYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO.C10H12N2O.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-8-9(11-4-7)5-12-10(8)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-6H,1-2H3,(H2,12,13);3-4,6H,5H2,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6).
What are the key properties of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole has a molecular weight of 1130.51 g/mol, XLogP of 12.37, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;3-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole is sourced from PubChem (CID 161483523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).