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

C15H13ClF3N5O5S — CID 169225635

IUPAC6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1OC(F)(F)CF
InChIInChI=1S/C15H13ClF3N5O5S/c1-27-12-10(29-15(18,19)6-17)13(28-2)23-14(22-12)24-30(25,26)8-5-20-11-7(8)3-4-9(16)21-11/h3-5H,6H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyJZYLADPOAABTTI-UHFFFAOYSA-N
MW467.81 g/mol
LogP2.77
Rot. Bonds8

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

6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 169225635) has the molecular formula C15H13ClF3N5O5S and a molecular weight of 467.81 g/mol. Its IUPAC name is 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID169225635
Molecular FormulaC15H13ClF3N5O5S
Molecular Weight467.81 g/mol
Exact Mass467.03
IUPAC Name6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1OC(F)(F)CF
InChIInChI=1S/C15H13ClF3N5O5S/c1-27-12-10(29-15(18,19)6-17)13(28-2)23-14(22-12)24-30(25,26)8-5-20-11-7(8)3-4-9(16)21-11/h3-5H,6H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyJZYLADPOAABTTI-UHFFFAOYSA-N
XLogP2.77
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 52.77
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-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 169225635) is 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1OC(F)(F)CF.
What is the InChIKey of 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is JZYLADPOAABTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O5S/c1-27-12-10(29-15(18,19)6-17)13(28-2)23-14(22-12)24-30(25,26)8-5-20-11-7(8)3-4-9(16)21-11/h3-5H,6H2,1-2H3,(H,20,21)(H,22,23,24).
What are the key properties of 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 467.81 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 169225635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).