5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine

C23H16Cl2FN5O2S2 — CID 87581828

IUPAC5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1sc(NCc2cncc(F)c2)nc1Cl)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C23H16Cl2FN5O2S2/c24-14-7-17-18(12-29-22(17)28-10-14)20(35(32,33)16-4-2-1-3-5-16)19-21(25)31-23(34-19)30-9-13-6-15(26)11-27-8-13/h1-8,10-12,20H,9H2,(H,28,29)(H,30,31)
InChIKeyCWLCLLJHAUCMIY-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.04
Rot. Bonds7

About 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine

5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine (PubChem CID 87581828) has the molecular formula C23H16Cl2FN5O2S2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine
PubChem CID87581828
Molecular FormulaC23H16Cl2FN5O2S2
Molecular Weight548.45 g/mol
Exact Mass547.01
IUPAC Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1sc(NCc2cncc(F)c2)nc1Cl)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C23H16Cl2FN5O2S2/c24-14-7-17-18(12-29-22(17)28-10-14)20(35(32,33)16-4-2-1-3-5-16)19-21(25)31-23(34-19)30-9-13-6-15(26)11-27-8-13/h1-8,10-12,20H,9H2,(H,28,29)(H,30,31)
InChIKeyCWLCLLJHAUCMIY-UHFFFAOYSA-N
XLogP6.04
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine 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 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine (CID 87581828) is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine is O=S(=O)(c1ccccc1)C(c1sc(NCc2cncc(F)c2)nc1Cl)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is CWLCLLJHAUCMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O2S2/c24-14-7-17-18(12-29-22(17)28-10-14)20(35(32,33)16-4-2-1-3-5-16)19-21(25)31-23(34-19)30-9-13-6-15(26)11-27-8-13/h1-8,10-12,20H,9H2,(H,28,29)(H,30,31).
What are the key properties of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine?
5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 548.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-chloro-N-[(5-fluoro-3-pyridinyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).