N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H20F5N3O4S — CID 68634303

IUPACN-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C19H19F2N3O2S.C2HF3O2/c20-18(21)17-11-16-15(9-10-22-19(16)23-17)12-5-7-14(8-6-12)27(25,26)24-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13,18,24H,1-4H2,(H,22,23);(H,6,7)
InChIKeyZRPBEABJFPIGBX-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.02
Rot. Bonds5

About N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68634303) has the molecular formula C21H20F5N3O4S and a molecular weight of 505.47 g/mol. Its IUPAC name is N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID68634303
Molecular FormulaC21H20F5N3O4S
Molecular Weight505.47 g/mol
Exact Mass505.11
IUPAC NameN-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C19H19F2N3O2S.C2HF3O2/c20-18(21)17-11-16-15(9-10-22-19(16)23-17)12-5-7-14(8-6-12)27(25,26)24-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13,18,24H,1-4H2,(H,22,23);(H,6,7)
InChIKeyZRPBEABJFPIGBX-UHFFFAOYSA-N
XLogP5.02
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744373
N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632268
[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524400
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634932
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
CID 59744532
2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
CID 68632801
N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 68632800
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 59406216
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
CID 143647097
N-(3-hydroxycyclopentyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744380
N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632750

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68634303) is N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1CCCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1.
What is the InChIKey of N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZRPBEABJFPIGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S.C2HF3O2/c20-18(21)17-11-16-15(9-10-22-19(16)23-17)12-5-7-14(8-6-12)27(25,26)24-13-3-1-2-4-13;3-2(4,5)1(6)7/h5-11,13,18,24H,1-4H2,(H,22,23);(H,6,7).
What are the key properties of N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 505.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68634303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).