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

C25H17F4N5O4S — CID 66646725

IUPAC3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(OC(F)F)c5)c4F)c3c2)cn1
InChIInChI=1S/C25H17F4N5O4S/c1-34-12-14(10-32-34)13-7-17-18(11-31-24(17)30-9-13)23(35)21-19(26)5-6-20(22(21)27)33-39(36,37)16-4-2-3-15(8-16)38-25(28)29/h2-12,25,33H,1H3,(H,30,31)
InChIKeyDOGAAPMXXCTGJF-UHFFFAOYSA-N
MW559.50 g/mol
LogP4.87
Rot. Bonds8

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

3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide (PubChem CID 66646725) has the molecular formula C25H17F4N5O4S and a molecular weight of 559.50 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide
PubChem CID66646725
Molecular FormulaC25H17F4N5O4S
Molecular Weight559.50 g/mol
Exact Mass559.09
IUPAC Name3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide
SMILESCn1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(OC(F)F)c5)c4F)c3c2)cn1
InChIInChI=1S/C25H17F4N5O4S/c1-34-12-14(10-32-34)13-7-17-18(11-31-24(17)30-9-13)23(35)21-19(26)5-6-20(22(21)27)33-39(36,37)16-4-2-3-15(8-16)38-25(28)29/h2-12,25,33H,1H3,(H,30,31)
InChIKeyDOGAAPMXXCTGJF-UHFFFAOYSA-N
XLogP4.87
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide (CID 66646725) is 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide is Cn1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(OC(F)F)c5)c4F)c3c2)cn1.
What is the InChIKey of 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is DOGAAPMXXCTGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O4S/c1-34-12-14(10-32-34)13-7-17-18(11-31-24(17)30-9-13)23(35)21-19(26)5-6-20(22(21)27)33-39(36,37)16-4-2-3-15(8-16)38-25(28)29/h2-12,25,33H,1H3,(H,30,31).
What are the key properties of 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide?
3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 559.50 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 66646725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).