N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide

C25H14F3N5O2S — CID 122179535

IUPACN-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1
InChIInChI=1S/C25H14F3N5O2S/c26-17-6-4-16(5-7-17)24-20-12-15(13-30-25(20)32-31-24)3-8-19-21(27)9-10-22(23(19)28)33-36(34,35)18-2-1-11-29-14-18/h1-2,4-7,9-14,33H,(H,30,31,32)
InChIKeyBMIRKZGQCVLNBO-UHFFFAOYSA-N
MW505.48 g/mol
LogP4.64
Rot. Bonds4

About N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide

N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide (PubChem CID 122179535) has the molecular formula C25H14F3N5O2S and a molecular weight of 505.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide
PubChem CID122179535
Molecular FormulaC25H14F3N5O2S
Molecular Weight505.48 g/mol
Exact Mass505.08
IUPAC NameN-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1
InChIInChI=1S/C25H14F3N5O2S/c26-17-6-4-16(5-7-17)24-20-12-15(13-30-25(20)32-31-24)3-8-19-21(27)9-10-22(23(19)28)33-36(34,35)18-2-1-11-29-14-18/h1-2,4-7,9-14,33H,(H,30,31,32)
InChIKeyBMIRKZGQCVLNBO-UHFFFAOYSA-N
XLogP4.64
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
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 N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide (CID 122179535) is N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]c(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1.
What is the InChIKey of N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is BMIRKZGQCVLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N5O2S/c26-17-6-4-16(5-7-17)24-20-12-15(13-30-25(20)32-31-24)3-8-19-21(27)9-10-22(23(19)28)33-36(34,35)18-2-1-11-29-14-18/h1-2,4-7,9-14,33H,(H,30,31,32).
What are the key properties of N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide?
N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 505.48 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethynyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 122179535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).