N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H24F3N5O4S — CID 162663352

IUPACN-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)C1
InChIInChI=1S/C22H24F3N5O4S/c1-4-35(33,34)29-11-14(12-29)30-10-13-8-18(15(21(2,3)32)9-17(13)28-30)27-20(31)16-6-5-7-19(26-16)22(23,24)25/h5-10,14,32H,4,11-12H2,1-3H3,(H,27,31)
InChIKeyBXRSHPLJLHEUPU-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 162663352) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID162663352
Molecular FormulaC22H24F3N5O4S
Molecular Weight511.53 g/mol
Exact Mass511.15
IUPAC NameN-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)C1
InChIInChI=1S/C22H24F3N5O4S/c1-4-35(33,34)29-11-14(12-29)30-10-13-8-18(15(21(2,3)32)9-17(13)28-30)27-20(31)16-6-5-7-19(26-16)22(23,24)25/h5-10,14,32H,4,11-12H2,1-3H3,(H,27,31)
InChIKeyBXRSHPLJLHEUPU-UHFFFAOYSA-N
XLogP3.14
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 162663352) is N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CCS(=O)(=O)N1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)C1.
What is the InChIKey of N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BXRSHPLJLHEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4S/c1-4-35(33,34)29-11-14(12-29)30-10-13-8-18(15(21(2,3)32)9-17(13)28-30)27-20(31)16-6-5-7-19(26-16)22(23,24)25/h5-10,14,32H,4,11-12H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethylsulfonylazetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162663352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).