N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide

C22H21FN4O3S — CID 122623612

IUPACN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H21FN4O3S/c1-14-9-17(13-26(2)22(14)28)16-10-18(25-31(3,29)30)20-19(11-16)27(24-21(20)23)12-15-7-5-4-6-8-15/h4-11,13,25H,12H2,1-3H3
InChIKeyZHSHLGNMKRMCNM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.27
Rot. Bonds5

About N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide

N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide (PubChem CID 122623612) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide
PubChem CID122623612
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H21FN4O3S/c1-14-9-17(13-26(2)22(14)28)16-10-18(25-31(3,29)30)20-19(11-16)27(24-21(20)23)12-15-7-5-4-6-8-15/h4-11,13,25H,12H2,1-3H3
InChIKeyZHSHLGNMKRMCNM-UHFFFAOYSA-N
XLogP3.27
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide (CID 122623612) is N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide is Cc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccccc4)c3c2)cn(C)c1=O.
What is the InChIKey of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide?
The InChIKey is ZHSHLGNMKRMCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-9-17(13-26(2)22(14)28)16-10-18(25-31(3,29)30)20-19(11-16)27(24-21(20)23)12-15-7-5-4-6-8-15/h4-11,13,25H,12H2,1-3H3.
What are the key properties of N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide?
N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoroindazol-4-yl]methanesulfonamide is sourced from PubChem (CID 122623612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).