N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

C26H17F3N4O4S — CID 58086765

IUPACN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1
InChIInChI=1S/C26H17F3N4O4S/c1-37-22-8-5-14(11-30-22)15-9-18-19(13-32-26(18)31-12-15)25(34)23-20(28)6-7-21(24(23)29)33-38(35,36)17-4-2-3-16(27)10-17/h2-13,33H,1H3,(H,31,32)
InChIKeyDKGVLQCEZOVGFH-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.08
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58086765) has the molecular formula C26H17F3N4O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58086765
Molecular FormulaC26H17F3N4O4S
Molecular Weight538.51 g/mol
Exact Mass538.09
IUPAC NameN-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1
InChIInChI=1S/C26H17F3N4O4S/c1-37-22-8-5-14(11-30-22)15-9-18-19(13-32-26(18)31-12-15)25(34)23-20(28)6-7-21(24(23)29)33-38(35,36)17-4-2-3-16(27)10-17/h2-13,33H,1H3,(H,31,32)
InChIKeyDKGVLQCEZOVGFH-UHFFFAOYSA-N
XLogP5.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58086765) is N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is DKGVLQCEZOVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O4S/c1-37-22-8-5-14(11-30-22)15-9-18-19(13-32-26(18)31-12-15)25(34)23-20(28)6-7-21(24(23)29)33-38(35,36)17-4-2-3-16(27)10-17/h2-13,33H,1H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 538.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58086765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).