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

C16H20FN3OS — CID 58268548

IUPAC2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C16H20FN3OS/c1-11-13(9-18-19-11)10-20-5-3-16(4-6-20)15-12(2-7-21-16)8-14(17)22-15/h8-9H,2-7,10H2,1H3,(H,18,19)
InChIKeyPYBRRABTWRYQAP-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.98
Rot. Bonds2

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

2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268548) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268548
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1CN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C16H20FN3OS/c1-11-13(9-18-19-11)10-20-5-3-16(4-6-20)15-12(2-7-21-16)8-14(17)22-15/h8-9H,2-7,10H2,1H3,(H,18,19)
InChIKeyPYBRRABTWRYQAP-UHFFFAOYSA-N
XLogP2.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 58268548) is 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1CN1CCC2(CC1)OCCc1cc(F)sc12.
What is the InChIKey of 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is PYBRRABTWRYQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-11-13(9-18-19-11)10-20-5-3-16(4-6-20)15-12(2-7-21-16)8-14(17)22-15/h8-9H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 321.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1'-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).