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

C21H22F2N4OS — CID 58268595

IUPAC2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C21H22F2N4OS/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19/h2-3,7,11,13H,4-6,8-10,12H2,1H3
InChIKeyKCZNIYARWQILNB-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.98
Rot. Bonds3

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

2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268595) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268595
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12
InChIInChI=1S/C21H22F2N4OS/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19/h2-3,7,11,13H,4-6,8-10,12H2,1H3
InChIKeyKCZNIYARWQILNB-UHFFFAOYSA-N
XLogP3.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 58268595) is 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.
What is the InChIKey of 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is KCZNIYARWQILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19/h2-3,7,11,13H,4-6,8-10,12H2,1H3.
What are the key properties of 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 416.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).