[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C21H19F3N4O2S — CID 54576461

IUPAC[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-2-1-5-25-18(16)20(30)7-14-3-4-15(8-20)28(14)19(29)12-6-17(31-11-12)13-9-26-27-10-13/h1-2,5-6,9-11,14-15,30H,3-4,7-8H2,(H,26,27)
InChIKeyZBSRRFVDZBEXSJ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.21
Rot. Bonds3

About [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 54576461) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID54576461
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-2-1-5-25-18(16)20(30)7-14-3-4-15(8-20)28(14)19(29)12-6-17(31-11-12)13-9-26-27-10-13/h1-2,5-6,9-11,14-15,30H,3-4,7-8H2,(H,26,27)
InChIKeyZBSRRFVDZBEXSJ-UHFFFAOYSA-N
XLogP4.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 54576461) is [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)N1C2CCC1CC(O)(c1ncccc1C(F)(F)F)C2.
What is the InChIKey of [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is ZBSRRFVDZBEXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)16-2-1-5-25-18(16)20(30)7-14-3-4-15(8-20)28(14)19(29)12-6-17(31-11-12)13-9-26-27-10-13/h1-2,5-6,9-11,14-15,30H,3-4,7-8H2,(H,26,27).
What are the key properties of [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 54576461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).