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

C25H16F5N5O3S — CID 24997705

IUPACN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c3c2)[nH]1
InChIInChI=1S/C25H16F5N5O3S/c1-12-9-31-23(34-12)13-8-16-17(11-33-24(16)32-10-13)22(36)20-18(26)6-7-19(21(20)27)35-39(37,38)15-4-2-14(3-5-15)25(28,29)30/h2-11,35H,1H3,(H,31,34)(H,32,33)
InChIKeyWAKYNKWFNHJGMI-UHFFFAOYSA-N
MW561.49 g/mol
LogP5.59
Rot. Bonds6

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

N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 24997705) has the molecular formula C25H16F5N5O3S and a molecular weight of 561.49 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-(trifluoromethyl)benzenesulfonamide.

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-(trifluoromethyl)benzenesulfonamide
PubChem CID24997705
Molecular FormulaC25H16F5N5O3S
Molecular Weight561.49 g/mol
Exact Mass561.09
IUPAC NameN-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c3c2)[nH]1
InChIInChI=1S/C25H16F5N5O3S/c1-12-9-31-23(34-12)13-8-16-17(11-33-24(16)32-10-13)22(36)20-18(26)6-7-19(21(20)27)35-39(37,38)15-4-2-14(3-5-15)25(28,29)30/h2-11,35H,1H3,(H,31,34)(H,32,33)
InChIKeyWAKYNKWFNHJGMI-UHFFFAOYSA-N
XLogP5.59
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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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-(trifluoromethyl)benzenesulfonamide?
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-(trifluoromethyl)benzenesulfonamide (CID 24997705) is N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
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-(trifluoromethyl)benzenesulfonamide?
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-(trifluoromethyl)benzenesulfonamide is Cc1cnc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4F)c3c2)[nH]1.
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-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WAKYNKWFNHJGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N5O3S/c1-12-9-31-23(34-12)13-8-16-17(11-33-24(16)32-10-13)22(36)20-18(26)6-7-19(21(20)27)35-39(37,38)15-4-2-14(3-5-15)25(28,29)30/h2-11,35H,1H3,(H,31,34)(H,32,33).
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-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.49 g/mol, XLogP of 5.59, 6 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24997705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).