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

C27H19F3N4O5S — CID 58368755

IUPACN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c(OC)n1
InChIInChI=1S/C27H19F3N4O5S/c1-38-22-9-6-17(27(33-22)39-2)14-10-18-19(13-32-26(18)31-12-14)25(35)23-20(29)7-8-21(24(23)30)34-40(36,37)16-5-3-4-15(28)11-16/h3-13,34H,1-2H3,(H,31,32)
InChIKeyJCXQTBBLDKTHNK-UHFFFAOYSA-N
MW568.53 g/mol
LogP5.09
Rot. Bonds8

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

N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368755) has the molecular formula C27H19F3N4O5S and a molecular weight of 568.53 g/mol. Its IUPAC name is N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
PubChem CID58368755
Molecular FormulaC27H19F3N4O5S
Molecular Weight568.53 g/mol
Exact Mass568.10
IUPAC NameN-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c(OC)n1
InChIInChI=1S/C27H19F3N4O5S/c1-38-22-9-6-17(27(33-22)39-2)14-10-18-19(13-32-26(18)31-12-14)25(35)23-20(29)7-8-21(24(23)30)34-40(36,37)16-5-3-4-15(28)11-16/h3-13,34H,1-2H3,(H,31,32)
InChIKeyJCXQTBBLDKTHNK-UHFFFAOYSA-N
XLogP5.09
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (CID 58368755) is N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is COc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)c(OC)n1.
What is the InChIKey of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The InChIKey is JCXQTBBLDKTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O5S/c1-38-22-9-6-17(27(33-22)39-2)14-10-18-19(13-32-26(18)31-12-14)25(35)23-20(29)7-8-21(24(23)30)34-40(36,37)16-5-3-4-15(28)11-16/h3-13,34H,1-2H3,(H,31,32).
What are the key properties of N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 568.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,6-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).