[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C21H24F4N4OS — CID 45164644

IUPAC[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1cc(C(F)(F)F)ccc1F)C2
InChIInChI=1S/C21H24F4N4OS/c1-28-18-5-3-15(26-12-13-10-14(21(23,24)25)2-4-17(13)22)11-16(18)19(27-28)20(30)29-6-8-31-9-7-29/h2,4,10,15,26H,3,5-9,11-12H2,1H3
InChIKeyIMPKCVVJGSAUIE-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.41
Rot. Bonds4

About [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45164644) has the molecular formula C21H24F4N4OS and a molecular weight of 456.51 g/mol. Its IUPAC name is [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45164644
Molecular FormulaC21H24F4N4OS
Molecular Weight456.51 g/mol
Exact Mass456.16
IUPAC Name[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1cc(C(F)(F)F)ccc1F)C2
InChIInChI=1S/C21H24F4N4OS/c1-28-18-5-3-15(26-12-13-10-14(21(23,24)25)2-4-17(13)22)11-16(18)19(27-28)20(30)29-6-8-31-9-7-29/h2,4,10,15,26H,3,5-9,11-12H2,1H3
InChIKeyIMPKCVVJGSAUIE-UHFFFAOYSA-N
XLogP3.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45164644) is [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is Cn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1cc(C(F)(F)F)ccc1F)C2.
What is the InChIKey of [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is IMPKCVVJGSAUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4OS/c1-28-18-5-3-15(26-12-13-10-14(21(23,24)25)2-4-17(13)22)11-16(18)19(27-28)20(30)29-6-8-31-9-7-29/h2,4,10,15,26H,3,5-9,11-12H2,1H3.
What are the key properties of [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 456.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45164644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).