N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide

C20H19BrF2N4O4S — CID 139369720

IUPACN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C20H19BrF2N4O4S/c1-2-32(29,30)26-18-14(22)7-6-12(16(18)23)19(28)17-13-9-11(21)10-24-20(13)27(25-17)15-5-3-4-8-31-15/h6-7,9-10,15,26H,2-5,8H2,1H3
InChIKeyPHIVCNPHUVDPIP-UHFFFAOYSA-N
MW529.36 g/mol
LogP4.16
Rot. Bonds6

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide (PubChem CID 139369720) has the molecular formula C20H19BrF2N4O4S and a molecular weight of 529.36 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide
PubChem CID139369720
Molecular FormulaC20H19BrF2N4O4S
Molecular Weight529.36 g/mol
Exact Mass528.03
IUPAC NameN-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F
InChIInChI=1S/C20H19BrF2N4O4S/c1-2-32(29,30)26-18-14(22)7-6-12(16(18)23)19(28)17-13-9-11(21)10-24-20(13)27(25-17)15-5-3-4-8-31-15/h6-7,9-10,15,26H,2-5,8H2,1H3
InChIKeyPHIVCNPHUVDPIP-UHFFFAOYSA-N
XLogP4.16
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide (CID 139369720) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1c(F)ccc(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F.
What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide?
The InChIKey is PHIVCNPHUVDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N4O4S/c1-2-32(29,30)26-18-14(22)7-6-12(16(18)23)19(28)17-13-9-11(21)10-24-20(13)27(25-17)15-5-3-4-8-31-15/h6-7,9-10,15,26H,2-5,8H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide?
N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide has a molecular weight of 529.36 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]ethanesulfonamide is sourced from PubChem (CID 139369720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).