2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol

C20H26F3N3OS — CID 143903693

IUPAC2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
SMILESCC(C)SNC1Cc2ccc(Cn3cc(C(C)(C)O)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C20H26F3N3OS/c1-12(2)28-25-16-8-14-6-5-13(7-15(14)9-16)10-26-11-17(19(3,4)27)18(24-26)20(21,22)23/h5-7,11-12,16,25,27H,8-10H2,1-4H3
InChIKeyGKRAUGMVOWVBDV-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.29
Rot. Bonds6

About 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol

2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol (PubChem CID 143903693) has the molecular formula C20H26F3N3OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
PubChem CID143903693
Molecular FormulaC20H26F3N3OS
Molecular Weight413.51 g/mol
Exact Mass413.17
IUPAC Name2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
SMILESCC(C)SNC1Cc2ccc(Cn3cc(C(C)(C)O)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C20H26F3N3OS/c1-12(2)28-25-16-8-14-6-5-13(7-15(14)9-16)10-26-11-17(19(3,4)27)18(24-26)20(21,22)23/h5-7,11-12,16,25,27H,8-10H2,1-4H3
InChIKeyGKRAUGMVOWVBDV-UHFFFAOYSA-N
XLogP4.29
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol (CID 143903693) is 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol is CC(C)SNC1Cc2ccc(Cn3cc(C(C)(C)O)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol?
The InChIKey is GKRAUGMVOWVBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3OS/c1-12(2)28-25-16-8-14-6-5-13(7-15(14)9-16)10-26-11-17(19(3,4)27)18(24-26)20(21,22)23/h5-7,11-12,16,25,27H,8-10H2,1-4H3.
What are the key properties of 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol?
2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol has a molecular weight of 413.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(propan-2-ylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol is sourced from PubChem (CID 143903693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).