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

C14H12BrF2N5O5S — CID 164907948

IUPAC6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C14H12BrF2N5O5S/c1-25-11-9(27-13(16)17)12(26-2)21-14(20-11)22-28(23,24)7-5-18-10-6(7)3-4-8(15)19-10/h3-5,13H,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyZNICEVBSAWFHLB-UHFFFAOYSA-N
MW480.25 g/mol
LogP2.53
Rot. Bonds7

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

6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164907948) has the molecular formula C14H12BrF2N5O5S and a molecular weight of 480.25 g/mol. Its IUPAC name is 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164907948
Molecular FormulaC14H12BrF2N5O5S
Molecular Weight480.25 g/mol
Exact Mass478.97
IUPAC Name6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C14H12BrF2N5O5S/c1-25-11-9(27-13(16)17)12(26-2)21-14(20-11)22-28(23,24)7-5-18-10-6(7)3-4-8(15)19-10/h3-5,13H,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyZNICEVBSAWFHLB-UHFFFAOYSA-N
XLogP2.53
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164907948) is 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)nc(OC)c1OC(F)F.
What is the InChIKey of 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is ZNICEVBSAWFHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N5O5S/c1-25-11-9(27-13(16)17)12(26-2)21-14(20-11)22-28(23,24)7-5-18-10-6(7)3-4-8(15)19-10/h3-5,13H,1-2H3,(H,18,19)(H,20,21,22).
What are the key properties of 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 480.25 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164907948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).