4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide

C21H22F2N4O4S — CID 163233863

IUPAC4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCNC(=O)C1(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H22F2N4O4S/c1-24-20(29)21(5-7-26(8-6-21)32(2,30)31)14-3-4-17-13(9-14)12-25-27(17)15-10-16(22)19(23)18(28)11-15/h3-4,9-12,28H,5-8H2,1-2H3,(H,24,29)
InChIKeyUOUDVJPCEHKLOG-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.05
Rot. Bonds4

About 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide

4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 163233863) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID163233863
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
SMILESCNC(=O)C1(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H22F2N4O4S/c1-24-20(29)21(5-7-26(8-6-21)32(2,30)31)14-3-4-17-13(9-14)12-25-27(17)15-10-16(22)19(23)18(28)11-15/h3-4,9-12,28H,5-8H2,1-2H3,(H,24,29)
InChIKeyUOUDVJPCEHKLOG-UHFFFAOYSA-N
XLogP2.05
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide (CID 163233863) is 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide is CNC(=O)C1(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is UOUDVJPCEHKLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-24-20(29)21(5-7-26(8-6-21)32(2,30)31)14-3-4-17-13(9-14)12-25-27(17)15-10-16(22)19(23)18(28)11-15/h3-4,9-12,28H,5-8H2,1-2H3,(H,24,29).
What are the key properties of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide?
4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 163233863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).