6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C14H12BrF2N5O3S — CID 164908122

IUPAC6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CC(F)F
InChIInChI=1S/C14H12BrF2N5O3S/c1-25-13-7(4-11(16)17)5-19-14(21-13)22-26(23,24)9-6-18-12-8(9)2-3-10(15)20-12/h2-3,5-6,11H,4H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyZDIVMGVSZQXJOK-UHFFFAOYSA-N
MW448.25 g/mol
LogP2.73
Rot. Bonds6

About 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908122) has the molecular formula C14H12BrF2N5O3S and a molecular weight of 448.25 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164908122
Molecular FormulaC14H12BrF2N5O3S
Molecular Weight448.25 g/mol
Exact Mass446.98
IUPAC Name6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CC(F)F
InChIInChI=1S/C14H12BrF2N5O3S/c1-25-13-7(4-11(16)17)5-19-14(21-13)22-26(23,24)9-6-18-12-8(9)2-3-10(15)20-12/h2-3,5-6,11H,4H2,1H3,(H,18,20)(H,19,21,22)
InChIKeyZDIVMGVSZQXJOK-UHFFFAOYSA-N
XLogP2.73
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164908122) is 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CC(F)F.
What is the InChIKey of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is ZDIVMGVSZQXJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N5O3S/c1-25-13-7(4-11(16)17)5-19-14(21-13)22-26(23,24)9-6-18-12-8(9)2-3-10(15)20-12/h2-3,5-6,11H,4H2,1H3,(H,18,20)(H,19,21,22).
What are the key properties of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 448.25 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).