N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C17H18F3N3O2S — CID 16662492

IUPACN-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3S.C2HF3O2/c1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;3-2(4,5)1(6)7/h6,8-11H,4H2,1-3H3,(H,16,17);(H,6,7)/t11-;/m0./s1
InChIKeyNTZKMLJYMJCEOU-MERQFXBCSA-N
MW385.41 g/mol
LogP4.09
Rot. Bonds3

About N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 16662492) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID16662492
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC NameN-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3S.C2HF3O2/c1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;3-2(4,5)1(6)7/h6,8-11H,4H2,1-3H3,(H,16,17);(H,6,7)/t11-;/m0./s1
InChIKeyNTZKMLJYMJCEOU-MERQFXBCSA-N
XLogP4.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 16662492) is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is CC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NTZKMLJYMJCEOU-MERQFXBCSA-N. The full InChI is InChI=1S/C15H17N3S.C2HF3O2/c1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;3-2(4,5)1(6)7/h6,8-11H,4H2,1-3H3,(H,16,17);(H,6,7)/t11-;/m0./s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 385.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).