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

C20H24F2N4OS — CID 45161357

IUPAC[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1c(F)cccc1F)C2
InChIInChI=1S/C20H24F2N4OS/c1-25-18-6-5-13(23-12-15-16(21)3-2-4-17(15)22)11-14(18)19(24-25)20(27)26-7-9-28-10-8-26/h2-4,13,23H,5-12H2,1H3
InChIKeyRJDSCXPGUYIMDY-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.53
Rot. Bonds4

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

[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45161357) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45161357
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1c(F)cccc1F)C2
InChIInChI=1S/C20H24F2N4OS/c1-25-18-6-5-13(23-12-15-16(21)3-2-4-17(15)22)11-14(18)19(24-25)20(27)26-7-9-28-10-8-26/h2-4,13,23H,5-12H2,1H3
InChIKeyRJDSCXPGUYIMDY-UHFFFAOYSA-N
XLogP2.53
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45161357) is [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is Cn1nc(C(=O)N2CCSCC2)c2c1CCC(NCc1c(F)cccc1F)C2.
What is the InChIKey of [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is RJDSCXPGUYIMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-25-18-6-5-13(23-12-15-16(21)3-2-4-17(15)22)11-14(18)19(24-25)20(27)26-7-9-28-10-8-26/h2-4,13,23H,5-12H2,1H3.
What are the key properties of [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 406.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45161357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).