[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H20BrF3N4O4S — CID 166397926

IUPAC[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1
InChIInChI=1S/C17H19BrN4O2S.C2HF3O2/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21;3-2(4,5)1(6)7/h8-10,13,19H,1-7H2;(H,6,7)/t13-;/m1./s1
InChIKeyGVXKQYHQVYNOKN-BTQNPOSSSA-N
MW537.36 g/mol
LogP2.73
Rot. Bonds2

About [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 166397926) has the molecular formula C19H20BrF3N4O4S and a molecular weight of 537.36 g/mol. Its IUPAC name is [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID166397926
Molecular FormulaC19H20BrF3N4O4S
Molecular Weight537.36 g/mol
Exact Mass536.03
IUPAC Name[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1
InChIInChI=1S/C17H19BrN4O2S.C2HF3O2/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21;3-2(4,5)1(6)7/h8-10,13,19H,1-7H2;(H,6,7)/t13-;/m1./s1
InChIKeyGVXKQYHQVYNOKN-BTQNPOSSSA-N
XLogP2.73
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-[2-(trifluoromethyl)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 90381280
N-[4-[1-[5-(trifluoromethyl)piperidine-2-carbonyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651931
N-[4-[1-[4-(2-fluorobutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 145771281
(1R,2S,5S)-N-[(3-bromothieno[2,3-c]pyridin-4-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521249
[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 166310254
(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 166363105
N-(1-azabicyclo[3.2.1]octan-3-yl)-3-bromothieno[2,3-c]pyridine-5-carboxamide
CID 22389139
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-3-bromothieno[2,3-c]pyridine-5-carboxamide
CID 66815214
N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-3-bromothieno[2,3-c]pyridine-5-carboxamide
CID 66815215
[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone
CID 166310255
[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 166397927

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 166397926) is [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CCCN1C(=O)c1cc2c(Br)cncc2s1)N1CCNCC1.
What is the InChIKey of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GVXKQYHQVYNOKN-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H19BrN4O2S.C2HF3O2/c18-12-9-20-10-15-11(12)8-14(25-15)17(24)22-5-1-2-13(22)16(23)21-6-3-19-4-7-21;3-2(4,5)1(6)7/h8-10,13,19H,1-7H2;(H,6,7)/t13-;/m1./s1.
What are the key properties of [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 537.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).