2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H11Cl2F5N4O4S — CID 175745281

IUPAC2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H10Cl2F2N4O2S.C2HF3O2/c21-13-2-4-15(22)18(8-13)31(29,30)28-17-6-5-16(23)14(19(17)24)3-1-11-7-12-10-26-27-20(12)25-9-11;3-2(4,5)1(6)7/h2,4-10,28H,(H,25,26,27);(H,6,7)
InChIKeyLMIAWDXPYIHRIW-UHFFFAOYSA-N
MW593.32 g/mol
LogP5.38
Rot. Bonds3

About 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175745281) has the molecular formula C22H11Cl2F5N4O4S and a molecular weight of 593.32 g/mol. Its IUPAC name is 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175745281
Molecular FormulaC22H11Cl2F5N4O4S
Molecular Weight593.32 g/mol
Exact Mass591.98
IUPAC Name2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H10Cl2F2N4O2S.C2HF3O2/c21-13-2-4-15(22)18(8-13)31(29,30)28-17-6-5-16(23)14(19(17)24)3-1-11-7-12-10-26-27-20(12)25-9-11;3-2(4,5)1(6)7/h2,4-10,28H,(H,25,26,27);(H,6,7)
InChIKeyLMIAWDXPYIHRIW-UHFFFAOYSA-N
XLogP5.38
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 55.38
H-Bond Donors ≤ 53
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 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 175745281) is 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMIAWDXPYIHRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F2N4O2S.C2HF3O2/c21-13-2-4-15(22)18(8-13)31(29,30)28-17-6-5-16(23)14(19(17)24)3-1-11-7-12-10-26-27-20(12)25-9-11;3-2(4,5)1(6)7/h2,4-10,28H,(H,25,26,27);(H,6,7).
What are the key properties of 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.32 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175745281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).