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

C27H23F2N5O3S — CID 24997706

IUPACN-[2,4-difluoro-3-[5-(1-methylimidazol-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(-c5nccn5C)cc34)c2F)cc1
InChIInChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)33-22-10-9-21(28)23(24(22)29)25(35)20-15-32-26-19(20)13-17(14-31-26)27-30-11-12-34(27)2/h5-15,33H,3-4H2,1-2H3,(H,31,32)
InChIKeyYZVABRFIRBRNKQ-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.23
Rot. Bonds8

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

N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide (PubChem CID 24997706) has the molecular formula C27H23F2N5O3S and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide
PubChem CID24997706
Molecular FormulaC27H23F2N5O3S
Molecular Weight535.58 g/mol
Exact Mass535.15
IUPAC NameN-[2,4-difluoro-3-[5-(1-methylimidazol-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(-c5nccn5C)cc34)c2F)cc1
InChIInChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)33-22-10-9-21(28)23(24(22)29)25(35)20-15-32-26-19(20)13-17(14-31-26)27-30-11-12-34(27)2/h5-15,33H,3-4H2,1-2H3,(H,31,32)
InChIKeyYZVABRFIRBRNKQ-UHFFFAOYSA-N
XLogP5.23
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.23
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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide (CID 24997706) is N-[2,4-difluoro-3-[5-(1-methylimidazol-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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1-methylimidazol-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(-c5nccn5C)cc34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
The InChIKey is YZVABRFIRBRNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3S/c1-3-4-16-5-7-18(8-6-16)38(36,37)33-22-10-9-21(28)23(24(22)29)25(35)20-15-32-26-19(20)13-17(14-31-26)27-30-11-12-34(27)2/h5-15,33H,3-4H2,1-2H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide has a molecular weight of 535.58 g/mol, XLogP of 5.23, 8 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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 24997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).