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

C17H16F2N6O4S — CID 169225632

IUPACN-[5-(2-cyanoethyl)-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)c1CCC#N
InChIInChI=1S/C17H16F2N6O4S/c1-28-15-10(4-3-7-20)16(29-2)24-17(23-15)25-30(26,27)12-8-21-14-9(12)5-6-11(22-14)13(18)19/h5-6,8,13H,3-4H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyJSXYWMRNNMECOP-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.56
Rot. Bonds8

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

N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 169225632) has the molecular formula C17H16F2N6O4S and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID169225632
Molecular FormulaC17H16F2N6O4S
Molecular Weight438.42 g/mol
Exact Mass438.09
IUPAC NameN-[5-(2-cyanoethyl)-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)c1CCC#N
InChIInChI=1S/C17H16F2N6O4S/c1-28-15-10(4-3-7-20)16(29-2)24-17(23-15)25-30(26,27)12-8-21-14-9(12)5-6-11(22-14)13(18)19/h5-6,8,13H,3-4H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyJSXYWMRNNMECOP-UHFFFAOYSA-N
XLogP2.56
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 169225632) is N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[5-(2-cyanoethyl)-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)c1CCC#N.
What is the InChIKey of N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is JSXYWMRNNMECOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O4S/c1-28-15-10(4-3-7-20)16(29-2)24-17(23-15)25-30(26,27)12-8-21-14-9(12)5-6-11(22-14)13(18)19/h5-6,8,13H,3-4H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 438.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 169225632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).