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

C26H31FN4O2S — CID 58268634

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

1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268634) has the molecular formula C26H31FN4O2S and a molecular weight of 482.63 g/mol. Its IUPAC name is 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 58268634
• Molecular Formula: C26H31FN4O2S
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.22
• IUPAC Name: 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2ncccc2COCC2CC2)cc1CN1CCC2(CC1)OCCc1cc(F)sc12
• InChI: InChI=1S/C26H31FN4O2S/c1-18-22(15-31(29-18)25-21(3-2-9-28-25)17-32-16-19-4-5-19)14-30-10-7-26(8-11-30)24-20(6-12-33-26)13-23(27)34-24/h2-3,9,13,15,19H,4-8,10-12,14,16-17H2,1H3
• InChIKey: BQXKTCTYBNIVRH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 52.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 58268634) is 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

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

The canonical SMILES for 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2COCC2CC2)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.

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

The InChIKey is BQXKTCTYBNIVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S/c1-18-22(15-31(29-18)25-21(3-2-9-28-25)17-32-16-19-4-5-19)14-30-10-7-26(8-11-30)24-20(6-12-33-26)13-23(27)34-24/h2-3,9,13,15,19H,4-8,10-12,14,16-17H2,1H3.

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

1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 482.63 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).