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

C15H13F4N5O5S — CID 164908070

IUPACN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H13F4N5O5S/c1-27-12-9(29-14(18)19)13(28-2)23-15(22-12)24-30(25,26)8-5-20-11-6(8)3-4-7(21-11)10(16)17/h3-5,10,14H,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyLOIQXNVAQSOQCB-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.71
Rot. Bonds8

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

N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 164908070) has the molecular formula C15H13F4N5O5S and a molecular weight of 451.36 g/mol. Its IUPAC name is N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID164908070
Molecular FormulaC15H13F4N5O5S
Molecular Weight451.36 g/mol
Exact Mass451.06
IUPAC NameN-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C15H13F4N5O5S/c1-27-12-9(29-14(18)19)13(28-2)23-15(22-12)24-30(25,26)8-5-20-11-6(8)3-4-7(21-11)10(16)17/h3-5,10,14H,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyLOIQXNVAQSOQCB-UHFFFAOYSA-N
XLogP2.71
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 164908070) is N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(C(F)F)ccc23)nc(OC)c1OC(F)F.
What is the InChIKey of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is LOIQXNVAQSOQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O5S/c1-27-12-9(29-14(18)19)13(28-2)23-15(22-12)24-30(25,26)8-5-20-11-6(8)3-4-7(21-11)10(16)17/h3-5,10,14H,1-2H3,(H,20,21)(H,22,23,24).
What are the key properties of N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 451.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 164908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).