[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone

C21H20F3N3O3S — CID 2223409

IUPAC[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC4)sc3n2)cc1OC
InChIInChI=1S/C21H20F3N3O3S/c1-29-14-6-5-11(9-15(14)30-2)13-10-12(21(22,23)24)16-17(25)18(31-19(16)26-13)20(28)27-7-3-4-8-27/h5-6,9-10H,3-4,7-8,25H2,1-2H3
InChIKeyAVMRNMGMRUSLKC-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.82
Rot. Bonds4

About [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone

[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 2223409) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID2223409
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC4)sc3n2)cc1OC
InChIInChI=1S/C21H20F3N3O3S/c1-29-14-6-5-11(9-15(14)30-2)13-10-12(21(22,23)24)16-17(25)18(31-19(16)26-13)20(28)27-7-3-4-8-27/h5-6,9-10H,3-4,7-8,25H2,1-2H3
InChIKeyAVMRNMGMRUSLKC-UHFFFAOYSA-N
XLogP4.82
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005220
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005350
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1157649
3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 712459
methyl 3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1086462
3-amino-6-(4-chlorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 11494474
1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
CID 1086479
3-amino-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048301
3-amino-6-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 15994595
[3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1147313
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 23943389
3-amino-6-[3,4-bis(oxomethylidene)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(4-methylsulfanylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 176545284

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 2223409) is [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC4)sc3n2)cc1OC.
What is the InChIKey of [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AVMRNMGMRUSLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-29-14-6-5-11(9-15(14)30-2)13-10-12(21(22,23)24)16-17(25)18(31-19(16)26-13)20(28)27-7-3-4-8-27/h5-6,9-10H,3-4,7-8,25H2,1-2H3.
What are the key properties of [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 451.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2223409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).