N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide

C25H23FN4O5S — CID 139369718

IUPACN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(C(=O)c2[nH]nc3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIInChI=1S/C25H23FN4O5S/c1-2-3-11-36(32,33)30-19-6-4-5-17(22(19)26)24(31)23-18-12-16(14-27-25(18)29-28-23)15-7-8-20-21(13-15)35-10-9-34-20/h4-8,12-14,30H,2-3,9-11H2,1H3,(H,27,28,29)
InChIKeySIMZGHMNSJYHSW-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.31
Rot. Bonds8

About N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide

N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide (PubChem CID 139369718) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
PubChem CID139369718
Molecular FormulaC25H23FN4O5S
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC NameN-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(C(=O)c2[nH]nc3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIInChI=1S/C25H23FN4O5S/c1-2-3-11-36(32,33)30-19-6-4-5-17(22(19)26)24(31)23-18-12-16(14-27-25(18)29-28-23)15-7-8-20-21(13-15)35-10-9-34-20/h4-8,12-14,30H,2-3,9-11H2,1H3,(H,27,28,29)
InChIKeySIMZGHMNSJYHSW-UHFFFAOYSA-N
XLogP4.31
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide (CID 139369718) is N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cccc(C(=O)c2[nH]nc3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F.
What is the InChIKey of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide?
The InChIKey is SIMZGHMNSJYHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-2-3-11-36(32,33)30-19-6-4-5-17(22(19)26)24(31)23-18-12-16(14-27-25(18)29-28-23)15-7-8-20-21(13-15)35-10-9-34-20/h4-8,12-14,30H,2-3,9-11H2,1H3,(H,27,28,29).
What are the key properties of N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide?
N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide has a molecular weight of 510.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-1-sulfonamide is sourced from PubChem (CID 139369718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).