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

C15H12F5N5O4S — CID 164908036

IUPAC6-(difluoromethyl)-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(C(F)F)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C15H12F5N5O4S/c1-28-13-9(29-15(19,20)6-16)4-22-14(24-13)25-30(26,27)10-5-21-12-7(10)2-3-8(23-12)11(17)18/h2-5,11H,6H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyKGQXQIATWPQYKN-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.04
Rot. Bonds8

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

6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908036) has the molecular formula C15H12F5N5O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164908036
Molecular FormulaC15H12F5N5O4S
Molecular Weight453.35 g/mol
Exact Mass453.05
IUPAC Name6-(difluoromethyl)-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(C(F)F)ccc23)ncc1OC(F)(F)CF
InChIInChI=1S/C15H12F5N5O4S/c1-28-13-9(29-15(19,20)6-16)4-22-14(24-13)25-30(26,27)10-5-21-12-7(10)2-3-8(23-12)11(17)18/h2-5,11H,6H2,1H3,(H,21,23)(H,22,24,25)
InChIKeyKGQXQIATWPQYKN-UHFFFAOYSA-N
XLogP3.04
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164908036) is 6-(difluoromethyl)-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-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-(difluoromethyl)-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(C(F)F)ccc23)ncc1OC(F)(F)CF.
What is the InChIKey of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is KGQXQIATWPQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N5O4S/c1-28-13-9(29-15(19,20)6-16)4-22-14(24-13)25-30(26,27)10-5-21-12-7(10)2-3-8(23-12)11(17)18/h2-5,11H,6H2,1H3,(H,21,23)(H,22,24,25).
What are the key properties of 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 453.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).