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

C15H13F4N5O4S — CID 170682434

IUPACN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(OC(F)F)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H13F4N5O4S/c1-27-13-7(4-10(16)17)5-21-15(23-13)24-29(25,26)9-6-20-12-8(9)2-3-11(22-12)28-14(18)19/h2-3,5-6,10,14H,4H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyVAVYNWOXDPMRLH-UHFFFAOYSA-N
MW435.36 g/mol
LogP2.57
Rot. Bonds8

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

N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 170682434) has the molecular formula C15H13F4N5O4S and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID170682434
Molecular FormulaC15H13F4N5O4S
Molecular Weight435.36 g/mol
Exact Mass435.06
IUPAC NameN-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(OC(F)F)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H13F4N5O4S/c1-27-13-7(4-10(16)17)5-21-15(23-13)24-29(25,26)9-6-20-12-8(9)2-3-11(22-12)28-14(18)19/h2-3,5-6,10,14H,4H2,1H3,(H,20,22)(H,21,23,24)
InChIKeyVAVYNWOXDPMRLH-UHFFFAOYSA-N
XLogP2.57
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 170682434) is N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(OC(F)F)ccc23)ncc1CC(F)F.
What is the InChIKey of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is VAVYNWOXDPMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5O4S/c1-27-13-7(4-10(16)17)5-21-15(23-13)24-29(25,26)9-6-20-12-8(9)2-3-11(22-12)28-14(18)19/h2-3,5-6,10,14H,4H2,1H3,(H,20,22)(H,21,23,24).
What are the key properties of N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 435.36 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-6-(difluoromethoxy)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 170682434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).