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

C24H27ClFN3O2S — CID 163779226

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

2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 163779226) has the molecular formula C24H27ClFN3O2S and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 163779226
• Molecular Formula: C24H27ClFN3O2S
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.15
• IUPAC Name: 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: COCc1ccccc1-n1cc(CN2CCC3(CC2)OCC(F)c2cc(Cl)sc23)c(C)n1
• InChI: InChI=1S/C24H27ClFN3O2S/c1-16-18(13-29(27-16)21-6-4-3-5-17(21)14-30-2)12-28-9-7-24(8-10-28)23-19(11-22(25)32-23)20(26)15-31-24/h3-6,11,13,20H,7-10,12,14-15H2,1-2H3
• InChIKey: MNEJFOLLMAASIX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 39.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 163779226) is 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COCc1ccccc1-n1cc(CN2CCC3(CC2)OCC(F)c2cc(Cl)sc23)c(C)n1.

What is the InChIKey of 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is MNEJFOLLMAASIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2S/c1-16-18(13-29(27-16)21-6-4-3-5-17(21)14-30-2)12-28-9-7-24(8-10-28)23-19(11-22(25)32-23)20(26)15-31-24/h3-6,11,13,20H,7-10,12,14-15H2,1-2H3.

What are the key properties of 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 476.02 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 163779226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).