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

C16H19F2N3OS — CID 123634244

IUPAC4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C16H19F2N3OS/c1-10-11(9-20-21-10)8-13-16(17,18)12-2-7-23-14(12)15(22-13)3-5-19-6-4-15/h2,7,9,13,19H,3-6,8H2,1H3,(H,20,21)
InChIKeyCJBXGVUUKWNQKX-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.09
Rot. Bonds2

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

4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123634244) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123634244
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C16H19F2N3OS/c1-10-11(9-20-21-10)8-13-16(17,18)12-2-7-23-14(12)15(22-13)3-5-19-6-4-15/h2,7,9,13,19H,3-6,8H2,1H3,(H,20,21)
InChIKeyCJBXGVUUKWNQKX-UHFFFAOYSA-N
XLogP3.09
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123634244) is 4,4-difluoro-5-[(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-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1CC1OC2(CCNCC2)c2sccc2C1(F)F.
What is the InChIKey of 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is CJBXGVUUKWNQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-10-11(9-20-21-10)8-13-16(17,18)12-2-7-23-14(12)15(22-13)3-5-19-6-4-15/h2,7,9,13,19H,3-6,8H2,1H3,(H,20,21).
What are the key properties of 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
4,4-difluoro-5-[(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 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123634244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).