(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

C18H18BrF3N4O2 — CID 166396019

IUPAC(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrN4.C2HF3O2/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12;3-2(4,5)1(6)7/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21);(H,6,7)/t10-;/m0./s1
InChIKeyVLRSDHQFJFXWHQ-PPHPATTJSA-N
MW459.27 g/mol
LogP4.51
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid

(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 166396019) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID166396019
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17BrN4.C2HF3O2/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12;3-2(4,5)1(6)7/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21);(H,6,7)/t10-;/m0./s1
InChIKeyVLRSDHQFJFXWHQ-PPHPATTJSA-N
XLogP4.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
CID 166396020
1-(2,5-dimethylthiophen-3-yl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
CID 53499192
1-(5-fluoro-2-methoxyphenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;hydrochloride
CID 47056627
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
(1R)-1-(4-bromophenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102794730
5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 166193207
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2,6-difluorophenol
CID 81359778
5-bromo-3-[[1-(4-pyrimidin-5-ylphenyl)ethylamino]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 167841254
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 166396019) is (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is Cc1[nH]nc2ncc(CN[C@@H](C)c3ccc(Br)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is VLRSDHQFJFXWHQ-PPHPATTJSA-N. The full InChI is InChI=1S/C16H17BrN4.C2HF3O2/c1-10(13-3-5-14(17)6-4-13)18-8-12-7-15-11(2)20-21-16(15)19-9-12;3-2(4,5)1(6)7/h3-7,9-10,18H,8H2,1-2H3,(H,19,20,21);(H,6,7)/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid?
(1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 459.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166396019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).