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

C15H14BrF2N5O3S — CID 164908030

IUPAC6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CCC(F)F
InChIInChI=1S/C15H14BrF2N5O3S/c1-26-14-8(2-5-12(17)18)6-20-15(22-14)23-27(24,25)10-7-19-13-9(10)3-4-11(16)21-13/h3-4,6-7,12H,2,5H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyGOTHEUCPBICFKN-UHFFFAOYSA-N
MW462.28 g/mol
LogP3.12
Rot. Bonds7

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

6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908030) has the molecular formula C15H14BrF2N5O3S and a molecular weight of 462.28 g/mol. Its IUPAC name is 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164908030
Molecular FormulaC15H14BrF2N5O3S
Molecular Weight462.28 g/mol
Exact Mass461.00
IUPAC Name6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CCC(F)F
InChIInChI=1S/C15H14BrF2N5O3S/c1-26-14-8(2-5-12(17)18)6-20-15(22-14)23-27(24,25)10-7-19-13-9(10)3-4-11(16)21-13/h3-4,6-7,12H,2,5H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyGOTHEUCPBICFKN-UHFFFAOYSA-N
XLogP3.12
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.12
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-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164908030) is 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1CCC(F)F.
What is the InChIKey of 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is GOTHEUCPBICFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N5O3S/c1-26-14-8(2-5-12(17)18)6-20-15(22-14)23-27(24,25)10-7-19-13-9(10)3-4-11(16)21-13/h3-4,6-7,12H,2,5H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 462.28 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).