[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H19BrF3N3O3S — CID 166310254

IUPAC[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C1CCN(C(=O)c2cc3c(Br)cncc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18BrN3OS.C2HF3O2/c1-9(17)10-2-4-19(5-3-10)15(20)13-6-11-12(16)7-18-8-14(11)21-13;3-2(4,5)1(6)7/h6-10H,2-5,17H2,1H3;(H,6,7)/t9-;/m0./s1
InChIKeySJXYARWNONDZRL-FVGYRXGTSA-N
MW482.32 g/mol
LogP3.89
Rot. Bonds2

About [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 166310254) has the molecular formula C17H19BrF3N3O3S and a molecular weight of 482.32 g/mol. Its IUPAC name is [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID166310254
Molecular FormulaC17H19BrF3N3O3S
Molecular Weight482.32 g/mol
Exact Mass481.03
IUPAC Name[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C1CCN(C(=O)c2cc3c(Br)cncc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18BrN3OS.C2HF3O2/c1-9(17)10-2-4-19(5-3-10)15(20)13-6-11-12(16)7-18-8-14(11)21-13;3-2(4,5)1(6)7/h6-10H,2-5,17H2,1H3;(H,6,7)/t9-;/m0./s1
InChIKeySJXYARWNONDZRL-FVGYRXGTSA-N
XLogP3.89
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]ethyl]thieno[2,3-c]pyridine-2-carboxamide
CID 162639588
N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651853
N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651894
N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651980
N-[4-[1-(2,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140651985
N-[4-[1-(2,3-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 140652028
(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
[(2R)-1-(4-bromothieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 166397926
4-Bromothieno[2,3-c]pyridine-2-carboxamide
CID 18516274
4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)thieno[2,3-c]pyridine-2-carboxamide
CID 20594210
2-[1-(4-Bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethylcarbamic acid
CID 90389234
2-[1-(4-Bromo-2-carbamoylthieno[2,3-c]pyridin-7-yl)piperidin-4-yl]ethyl-tert-butylcarbamic acid
CID 90389295

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 166310254) is [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid is C[C@H](N)C1CCN(C(=O)c2cc3c(Br)cncc3s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJXYARWNONDZRL-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H18BrN3OS.C2HF3O2/c1-9(17)10-2-4-19(5-3-10)15(20)13-6-11-12(16)7-18-8-14(11)21-13;3-2(4,5)1(6)7/h6-10H,2-5,17H2,1H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 482.32 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166310254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).