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

C23H27FN4O2S — CID 58268647

IUPAC2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc23)c(C)n1
InChIInChI=1S/C23H27FN4O2S/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3
InChIKeyOGHRJWWYAIJCEL-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.99
Rot. Bonds5

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

2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268647) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-fluoro-1'-[[1-[3-(methoxymethyl)-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-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268647
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc23)c(C)n1
InChIInChI=1S/C23H27FN4O2S/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3
InChIKeyOGHRJWWYAIJCEL-UHFFFAOYSA-N
XLogP3.99
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1'-[[1-[3-(methoxymethyl)-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-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 58268647) is 2-fluoro-1'-[[1-[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc23)c(C)n1.
What is the InChIKey of 2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is OGHRJWWYAIJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-16-19(14-28(26-16)22-18(15-29-2)4-3-8-25-22)13-27-9-6-23(7-10-27)21-17(5-11-30-23)12-20(24)31-21/h3-4,8,12,14H,5-7,9-11,13,15H2,1-2H3.
What are the key properties of 2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 442.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).