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

C24H27FN6OS — CID 58268540

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

2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile (PubChem CID 58268540) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile
• PubChem CID: 58268540
• Molecular Formula: C24H27FN6OS
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile
• SMILES: Cc1nn(-c2ncccc2CNCC#N)cc1CN1CCC2(CC1)OCCc1cc(F)sc12
• InChI: InChI=1S/C24H27FN6OS/c1-17-20(16-31(29-17)23-19(3-2-8-28-23)14-27-9-7-26)15-30-10-5-24(6-11-30)22-18(4-12-32-24)13-21(25)33-22/h2-3,8,13,16,27H,4-6,9-12,14-15H2,1H3
• InChIKey: HKYSPYWOVXMHKO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile?

The IUPAC name of 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile (CID 58268540) is 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile.

What is the SMILES notation for 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile?

The canonical SMILES for 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile is Cc1nn(-c2ncccc2CNCC#N)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.

What is the InChIKey of 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile?

The InChIKey is HKYSPYWOVXMHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-17-20(16-31(29-17)23-19(3-2-8-28-23)14-27-9-7-26)15-30-10-5-24(6-11-30)22-18(4-12-32-24)13-21(25)33-22/h2-3,8,13,16,27H,4-6,9-12,14-15H2,1H3.

What are the key properties of 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile?

2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile has a molecular weight of 466.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylamino]acetonitrile is sourced from PubChem (CID 58268540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).