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

C16H18ClF2N3OS — CID 58268588

IUPAC2-chloro-4,4-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)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClF2N3OS/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15/h6-7H,2-5,8-9H2,1H3,(H,20,21)
InChIKeySDSPIIZCESWAIR-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.05
Rot. Bonds2

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

2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268588) has the molecular formula C16H18ClF2N3OS and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268588
Molecular FormulaC16H18ClF2N3OS
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Name2-chloro-4,4-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)c1cc(Cl)sc12
InChIInChI=1S/C16H18ClF2N3OS/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15/h6-7H,2-5,8-9H2,1H3,(H,20,21)
InChIKeySDSPIIZCESWAIR-UHFFFAOYSA-N
XLogP4.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-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 2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 58268588) is 2-chloro-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 2-chloro-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 2-chloro-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)c1cc(Cl)sc12.
What is the InChIKey of 2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is SDSPIIZCESWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3OS/c1-10-11(7-20-21-10)8-22-4-2-15(3-5-22)14-12(6-13(17)24-14)16(18,19)9-23-15/h6-7H,2-5,8-9H2,1H3,(H,20,21).
What are the key properties of 2-chloro-4,4-difluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-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 373.86 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 58268588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).