N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide

C22H20F2N4O3S — CID 122623582

IUPACN-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H20F2N4O3S/c1-13-8-16(12-27(2)22(13)29)15-9-18(26-32(3,30)31)20-19(10-15)28(25-21(20)24)11-14-4-6-17(23)7-5-14/h4-10,12,26H,11H2,1-3H3
InChIKeySJBKAERHWYOJOP-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.41
Rot. Bonds5

About N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide

N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide (PubChem CID 122623582) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide
PubChem CID122623582
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC NameN-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide
SMILESCc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H20F2N4O3S/c1-13-8-16(12-27(2)22(13)29)15-9-18(26-32(3,30)31)20-19(10-15)28(25-21(20)24)11-14-4-6-17(23)7-5-14/h4-10,12,26H,11H2,1-3H3
InChIKeySJBKAERHWYOJOP-UHFFFAOYSA-N
XLogP3.41
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide?
The IUPAC name of N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide (CID 122623582) is N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide is Cc1cc(-c2cc(NS(C)(=O)=O)c3c(F)nn(Cc4ccc(F)cc4)c3c2)cn(C)c1=O.
What is the InChIKey of N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide?
The InChIKey is SJBKAERHWYOJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-13-8-16(12-27(2)22(13)29)15-9-18(26-32(3,30)31)20-19(10-15)28(25-21(20)24)11-14-4-6-17(23)7-5-14/h4-10,12,26H,11H2,1-3H3.
What are the key properties of N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide?
N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide has a molecular weight of 458.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-fluoro-1-[(4-fluorophenyl)methyl]indazol-4-yl]methanesulfonamide is sourced from PubChem (CID 122623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).