N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide

C28H25F2N5O3S — CID 24997999

IUPACN-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)n5C)cc34)c2F)cc1
InChIInChI=1S/C28H25F2N5O3S/c1-4-5-17-6-8-19(9-7-17)39(37,38)34-23-11-10-22(29)24(25(23)30)26(36)21-15-32-27-20(21)12-18(14-31-27)28-33-13-16(2)35(28)3/h6-15,34H,4-5H2,1-3H3,(H,31,32)
InChIKeySGPQCXCFXKQBNZ-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.53
Rot. Bonds8

About N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide

N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide (PubChem CID 24997999) has the molecular formula C28H25F2N5O3S and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
PubChem CID24997999
Molecular FormulaC28H25F2N5O3S
Molecular Weight549.60 g/mol
Exact Mass549.16
IUPAC NameN-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)n5C)cc34)c2F)cc1
InChIInChI=1S/C28H25F2N5O3S/c1-4-5-17-6-8-19(9-7-17)39(37,38)34-23-11-10-22(29)24(25(23)30)26(36)21-15-32-27-20(21)12-18(14-31-27)28-33-13-16(2)35(28)3/h6-15,34H,4-5H2,1-3H3,(H,31,32)
InChIKeySGPQCXCFXKQBNZ-UHFFFAOYSA-N
XLogP5.53
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Plx8394
CID 90116675
Plx4032
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(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
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2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
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[6-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10623837
[7-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide (CID 24997999) is N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)n5C)cc34)c2F)cc1.
What is the InChIKey of N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
The InChIKey is SGPQCXCFXKQBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-4-5-17-6-8-19(9-7-17)39(37,38)34-23-11-10-22(29)24(25(23)30)26(36)21-15-32-27-20(21)12-18(14-31-27)28-33-13-16(2)35(28)3/h6-15,34H,4-5H2,1-3H3,(H,31,32).
What are the key properties of N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide?
N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide has a molecular weight of 549.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,5-dimethylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 24997999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).