N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

C25H17F4N5O4S — CID 66646888

IUPACN-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)ccc4F)c3c2)cn1
InChIInChI=1S/C25H17F4N5O4S/c1-34-13-15(11-32-34)14-7-19-21(12-31-24(19)30-10-14)23(35)20-8-16(5-6-22(20)26)33-39(36,37)18-4-2-3-17(9-18)38-25(27,28)29/h2-13,33H,1H3,(H,30,31)
InChIKeyXWTXIUQCOZUMHL-UHFFFAOYSA-N
MW559.50 g/mol
LogP5.03
Rot. Bonds7

About N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66646888) has the molecular formula C25H17F4N5O4S and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID66646888
Molecular FormulaC25H17F4N5O4S
Molecular Weight559.50 g/mol
Exact Mass559.09
IUPAC NameN-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)ccc4F)c3c2)cn1
InChIInChI=1S/C25H17F4N5O4S/c1-34-13-15(11-32-34)14-7-19-21(12-31-24(19)30-10-14)23(35)20-8-16(5-6-22(20)26)33-39(36,37)18-4-2-3-17(9-18)38-25(27,28)29/h2-13,33H,1H3,(H,30,31)
InChIKeyXWTXIUQCOZUMHL-UHFFFAOYSA-N
XLogP5.03
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[5-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 152067853
(N-[2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1 sulfonamide)
CID 58086298
N-[2,4-Difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-3-fluoro-4-methoxy-benzenesulfonamide
CID 44512163
N-[2,4-difluoro-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 49778969
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-fluorobenzenesulfonamide
CID 49779043
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 49779044
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
CID 49779045
N-[2,4-difluoro-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-sulfonamide
CID 49779312
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779597
N-[3-[5-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779601
N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 49779713
N-[2,4-difluoro-3-[5-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 49779913

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 66646888) is N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is Cn1cc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)ccc4F)c3c2)cn1.
What is the InChIKey of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XWTXIUQCOZUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O4S/c1-34-13-15(11-32-34)14-7-19-21(12-31-24(19)30-10-14)23(35)20-8-16(5-6-22(20)26)33-39(36,37)18-4-2-3-17(9-18)38-25(27,28)29/h2-13,33H,1H3,(H,30,31).
What are the key properties of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 559.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).