2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone

C21H22FN5OS — CID 158991234

IUPAC2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)s1
InChIInChI=1S/C21H22FN5OS/c1-12-9-15(22)3-4-16(12)18-6-5-17(23)19(24-18)10-20(28)27-8-7-14(11-27)21-26-25-13(2)29-21/h3-6,9,14H,7-8,10-11,23H2,1-2H3
InChIKeyONJHMYHOORGAFL-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 158991234) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID158991234
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)s1
InChIInChI=1S/C21H22FN5OS/c1-12-9-15(22)3-4-16(12)18-6-5-17(23)19(24-18)10-20(28)27-8-7-14(11-27)21-26-25-13(2)29-21/h3-6,9,14H,7-8,10-11,23H2,1-2H3
InChIKeyONJHMYHOORGAFL-UHFFFAOYSA-N
XLogP3.50
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 158991235
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(6-methyl-3-pyridinyl)methyl]azetidin-1-yl]ethanone
CID 158400189
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 163822504
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 160529791
2-(2,5-difluorophenyl)-1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 95779150
N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[(5-methylpyrimidin-2-yl)methyl]azetidine-1-carboxamide
CID 159511705
N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]azetidine-1-carboxamide
CID 157484665
[(3S)-3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-phenylmethanone
CID 30863910
ethyl 2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 81273605
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[(1R,5S)-6-[methyl(oxetan-3-yl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 161108014
ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
CID 90261133
N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-(imidazo[1,5-a]pyridin-7-ylmethyl)azetidine-1-carboxamide
CID 159511707

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 158991234) is 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone is Cc1nnc(C2CCN(C(=O)Cc3nc(-c4ccc(F)cc4C)ccc3N)C2)s1.
What is the InChIKey of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ONJHMYHOORGAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-12-9-15(22)3-4-16(12)18-6-5-17(23)19(24-18)10-20(28)27-8-7-14(11-27)21-26-25-13(2)29-21/h3-6,9,14H,7-8,10-11,23H2,1-2H3.
What are the key properties of 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 411.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158991234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).