(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid

C17H11F8N3O2S — CID 25133536

IUPAC(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid
SMILESFc1c(F)c(F)c(C[C@H](CS)c2nc3ccncc3[nH]2)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10F5N3S.C2HF3O2/c16-10-7(11(17)13(19)14(20)12(10)18)3-6(5-24)15-22-8-1-2-21-4-9(8)23-15;3-2(4,5)1(6)7/h1-2,4,6,24H,3,5H2,(H,22,23);(H,6,7)/t6-;/m1./s1
InChIKeyZGKXXPHBWRFKPZ-FYZOBXCZSA-N
MW473.35 g/mol
LogP4.54
Rot. Bonds4

About (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid

(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid (PubChem CID 25133536) has the molecular formula C17H11F8N3O2S and a molecular weight of 473.35 g/mol. Its IUPAC name is (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid
PubChem CID25133536
Molecular FormulaC17H11F8N3O2S
Molecular Weight473.35 g/mol
Exact Mass473.04
IUPAC Name(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid
SMILESFc1c(F)c(F)c(C[C@H](CS)c2nc3ccncc3[nH]2)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10F5N3S.C2HF3O2/c16-10-7(11(17)13(19)14(20)12(10)18)3-6(5-24)15-22-8-1-2-21-4-9(8)23-15;3-2(4,5)1(6)7/h1-2,4,6,24H,3,5H2,(H,22,23);(H,6,7)/t6-;/m1./s1
InChIKeyZGKXXPHBWRFKPZ-FYZOBXCZSA-N
XLogP4.54
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid (CID 25133536) is (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid is Fc1c(F)c(F)c(C[C@H](CS)c2nc3ccncc3[nH]2)c(F)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid?
The InChIKey is ZGKXXPHBWRFKPZ-FYZOBXCZSA-N. The full InChI is InChI=1S/C15H10F5N3S.C2HF3O2/c16-10-7(11(17)13(19)14(20)12(10)18)3-6(5-24)15-22-8-1-2-21-4-9(8)23-15;3-2(4,5)1(6)7/h1-2,4,6,24H,3,5H2,(H,22,23);(H,6,7)/t6-;/m1./s1.
What are the key properties of (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid?
(2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid has a molecular weight of 473.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)propane-1-thiol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25133536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).