N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H22F3N5O4S — CID 118172957

IUPACN-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C22H22F3N5O4S/c1-35(33,34)16-7-9-29(10-8-16)20(31)13-30-12-14-11-15(5-6-17(14)28-30)26-21(32)18-3-2-4-19(27-18)22(23,24)25/h2-6,11-12,16H,7-10,13H2,1H3,(H,26,32)
InChIKeyKGIWBILWNWZPHC-UHFFFAOYSA-N
MW509.51 g/mol
LogP2.74
Rot. Bonds5

About N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172957) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172957
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC NameN-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)C1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C22H22F3N5O4S/c1-35(33,34)16-7-9-29(10-8-16)20(31)13-30-12-14-11-15(5-6-17(14)28-30)26-21(32)18-3-2-4-19(27-18)22(23,24)25/h2-6,11-12,16H,7-10,13H2,1H3,(H,26,32)
InChIKeyKGIWBILWNWZPHC-UHFFFAOYSA-N
XLogP2.74
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172957) is N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CS(=O)(=O)C1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.
What is the InChIKey of N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KGIWBILWNWZPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-35(33,34)16-7-9-29(10-8-16)20(31)13-30-12-14-11-15(5-6-17(14)28-30)26-21(32)18-3-2-4-19(27-18)22(23,24)25/h2-6,11-12,16H,7-10,13H2,1H3,(H,26,32).
What are the key properties of N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).