1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol

C23H30F3N3O4S — CID 169139686

IUPAC1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol
SMILESOCc1c(C(F)(F)F)sc2c1CCOC21CCN(Cc2cnn(CC(O)C3(O)CCC3)c2)CC1
InChIInChI=1S/C23H30F3N3O4S/c24-23(25,26)20-17(14-30)16-2-9-33-22(19(16)34-20)5-7-28(8-6-22)11-15-10-27-29(12-15)13-18(31)21(32)3-1-4-21/h10,12,18,30-32H,1-9,11,13-14H2
InChIKeyPRZNUTSSRKCEGH-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.80
Rot. Bonds6

About 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol

1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol (PubChem CID 169139686) has the molecular formula C23H30F3N3O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol
PubChem CID169139686
Molecular FormulaC23H30F3N3O4S
Molecular Weight501.57 g/mol
Exact Mass501.19
IUPAC Name1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol
SMILESOCc1c(C(F)(F)F)sc2c1CCOC21CCN(Cc2cnn(CC(O)C3(O)CCC3)c2)CC1
InChIInChI=1S/C23H30F3N3O4S/c24-23(25,26)20-17(14-30)16-2-9-33-22(19(16)34-20)5-7-28(8-6-22)11-15-10-27-29(12-15)13-18(31)21(32)3-1-4-21/h10,12,18,30-32H,1-9,11,13-14H2
InChIKeyPRZNUTSSRKCEGH-UHFFFAOYSA-N
XLogP2.80
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol?
The IUPAC name of 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol (CID 169139686) is 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol is OCc1c(C(F)(F)F)sc2c1CCOC21CCN(Cc2cnn(CC(O)C3(O)CCC3)c2)CC1.
What is the InChIKey of 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol?
The InChIKey is PRZNUTSSRKCEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S/c24-23(25,26)20-17(14-30)16-2-9-33-22(19(16)34-20)5-7-28(8-6-22)11-15-10-27-29(12-15)13-18(31)21(32)3-1-4-21/h10,12,18,30-32H,1-9,11,13-14H2.
What are the key properties of 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol?
1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol has a molecular weight of 501.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol is sourced from PubChem (CID 169139686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).