N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C25H22F2N4O3S — CID 90347334

IUPACN-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccn3ncc(C#CC(C)(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O3S/c1-25(2,3)9-7-17-15-29-31-10-8-16(12-22(17)31)18-11-21(24(34-4)28-14-18)30-35(32,33)23-6-5-19(26)13-20(23)27/h5-6,8,10-15,30H,1-4H3
InChIKeyMEKZEXUJMUOIGQ-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.88
Rot. Bonds5

About N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 90347334) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID90347334
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC NameN-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccn3ncc(C#CC(C)(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N4O3S/c1-25(2,3)9-7-17-15-29-31-10-8-16(12-22(17)31)18-11-21(24(34-4)28-14-18)30-35(32,33)23-6-5-19(26)13-20(23)27/h5-6,8,10-15,30H,1-4H3
InChIKeyMEKZEXUJMUOIGQ-UHFFFAOYSA-N
XLogP4.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 90347334) is N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccn3ncc(C#CC(C)(C)C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is MEKZEXUJMUOIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-25(2,3)9-7-17-15-29-31-10-8-16(12-22(17)31)18-11-21(24(34-4)28-14-18)30-35(32,33)23-6-5-19(26)13-20(23)27/h5-6,8,10-15,30H,1-4H3.
What are the key properties of N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 496.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,3-dimethylbut-1-ynyl)pyrazolo[1,5-a]pyridin-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 90347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).