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

C14H11BrF3N5O4S — CID 169225691

IUPAC6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C14H11BrF3N5O4S/c1-26-12-8(27-14(17,18)6-16)4-20-13(22-12)23-28(24,25)9-5-19-11-7(9)2-3-10(15)21-11/h2-5H,6H2,1H3,(H,19,21)(H,20,22,23)
InChIKeySCSFAIDEHOBMIQ-UHFFFAOYSA-N
MW482.24 g/mol
LogP2.87
Rot. Bonds7

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

6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 169225691) has the molecular formula C14H11BrF3N5O4S and a molecular weight of 482.24 g/mol. Its IUPAC name is 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID169225691
Molecular FormulaC14H11BrF3N5O4S
Molecular Weight482.24 g/mol
Exact Mass480.97
IUPAC Name6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C14H11BrF3N5O4S/c1-26-12-8(27-14(17,18)6-16)4-20-13(22-12)23-28(24,25)9-5-19-11-7(9)2-3-10(15)21-11/h2-5H,6H2,1H3,(H,19,21)(H,20,22,23)
InChIKeySCSFAIDEHOBMIQ-UHFFFAOYSA-N
XLogP2.87
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 169225691) is 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Br)ccc23)ncc1OC(F)(F)CF.
What is the InChIKey of 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is SCSFAIDEHOBMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N5O4S/c1-26-12-8(27-14(17,18)6-16)4-20-13(22-12)23-28(24,25)9-5-19-11-7(9)2-3-10(15)21-11/h2-5H,6H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 482.24 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 169225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).