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

C16H18FN5O5S — CID 169225644

IUPACN-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C)ccc23)nc(OC)c1OCCF
InChIInChI=1S/C16H18FN5O5S/c1-9-4-5-10-11(8-18-13(10)19-9)28(23,24)22-16-20-14(25-2)12(27-7-6-17)15(21-16)26-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyDZILYONNYSRNKZ-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.83
Rot. Bonds8

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

N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 169225644) has the molecular formula C16H18FN5O5S and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID169225644
Molecular FormulaC16H18FN5O5S
Molecular Weight411.42 g/mol
Exact Mass411.10
IUPAC NameN-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(C)ccc23)nc(OC)c1OCCF
InChIInChI=1S/C16H18FN5O5S/c1-9-4-5-10-11(8-18-13(10)19-9)28(23,24)22-16-20-14(25-2)12(27-7-6-17)15(21-16)26-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H,20,21,22)
InChIKeyDZILYONNYSRNKZ-UHFFFAOYSA-N
XLogP1.83
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US20240025883, Example 235
CID 164907886
US20240025883, Example 92
CID 164907921
US20240025883, Example 275
CID 164907927
US20240025883, Example 172
CID 164907948
US20240025883, Example 51
CID 164907990
US20240025883, Example 220
CID 164908021
US20240025883, Example 238
CID 164908036
US20240025883, Example 170
CID 164908049
US20240025883, Example 94
CID 164908070
US20240025883, Example 10
CID 164908099
US20240025883, Example 119
CID 164908102
US20240025883, Example 205
CID 164908120

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 169225644) is N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(C)ccc23)nc(OC)c1OCCF.
What is the InChIKey of N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is DZILYONNYSRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5S/c1-9-4-5-10-11(8-18-13(10)19-9)28(23,24)22-16-20-14(25-2)12(27-7-6-17)15(21-16)26-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)(H,20,21,22).
What are the key properties of N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 411.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 169225644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).