4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C16H19F2N3OS — CID 67169193

IUPAC4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1ccsc12
InChIInChI=1S/C16H19F2N3OS/c1-11-12(8-19-20-11)9-21-5-3-15(4-6-21)14-13(2-7-23-14)16(17,18)10-22-15/h2,7-8H,3-6,9-10H2,1H3,(H,19,20)
InChIKeyURUMNKHIJXLFSQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.39
Rot. Bonds2

About 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 67169193) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID67169193
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1ccsc12
InChIInChI=1S/C16H19F2N3OS/c1-11-12(8-19-20-11)9-21-5-3-15(4-6-21)14-13(2-7-23-14)16(17,18)10-22-15/h2,7-8H,3-6,9-10H2,1H3,(H,19,20)
InChIKeyURUMNKHIJXLFSQ-UHFFFAOYSA-N
XLogP3.39
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 67169193) is 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1CN1CCC2(CC1)OCC(F)(F)c1ccsc12.
What is the InChIKey of 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is URUMNKHIJXLFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-11-12(8-19-20-11)9-21-5-3-15(4-6-21)14-13(2-7-23-14)16(17,18)10-22-15/h2,7-8H,3-6,9-10H2,1H3,(H,19,20).
What are the key properties of 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 339.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 67169193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).