N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide

C27H23F2N5O3S — CID 24997704

IUPACN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)[nH]5)cc34)c2F)cc1
InChIInChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)34-22-10-9-21(28)23(24(22)29)25(35)20-14-32-27-19(20)11-17(13-31-27)26-30-12-15(2)33-26/h5-14,34H,3-4H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyNWUNHRIJBZPSQW-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.52
Rot. Bonds8

About N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide

N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide (PubChem CID 24997704) has the molecular formula C27H23F2N5O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
PubChem CID24997704
Molecular FormulaC27H23F2N5O3S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC NameN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)[nH]5)cc34)c2F)cc1
InChIInChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)34-22-10-9-21(28)23(24(22)29)25(35)20-14-32-27-19(20)11-17(13-31-27)26-30-12-15(2)33-26/h5-14,34H,3-4H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyNWUNHRIJBZPSQW-UHFFFAOYSA-N
XLogP5.52
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide (CID 24997704) is N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(-c5ncc(C)[nH]5)cc34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The InChIKey is NWUNHRIJBZPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)34-22-10-9-21(28)23(24(22)29)25(35)20-14-32-27-19(20)11-17(13-31-27)26-30-12-15(2)33-26/h5-14,34H,3-4H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 24997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).