N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C17H11BrF5N3O3S — CID 87088899

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H11BrF5N3O3S/c18-8-5-9-10(7-25-16(9)24-6-8)15(27)13-11(19)1-2-12(14(13)20)26-30(28,29)4-3-17(21,22)23/h1-2,5-7,26H,3-4H2,(H,24,25)
InChIKeyUKMKGIFTKBVZMM-UHFFFAOYSA-N
MW512.25 g/mol
LogP4.53
Rot. Bonds6

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 87088899) has the molecular formula C17H11BrF5N3O3S and a molecular weight of 512.25 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID87088899
Molecular FormulaC17H11BrF5N3O3S
Molecular Weight512.25 g/mol
Exact Mass510.96
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H11BrF5N3O3S/c18-8-5-9-10(7-25-16(9)24-6-8)15(27)13-11(19)1-2-12(14(13)20)26-30(28,29)4-3-17(21,22)23/h1-2,5-7,26H,3-4H2,(H,24,25)
InChIKeyUKMKGIFTKBVZMM-UHFFFAOYSA-N
XLogP4.53
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 87088899) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is UKMKGIFTKBVZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF5N3O3S/c18-8-5-9-10(7-25-16(9)24-6-8)15(27)13-11(19)1-2-12(14(13)20)26-30(28,29)4-3-17(21,22)23/h1-2,5-7,26H,3-4H2,(H,24,25).
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 512.25 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 87088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).