1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C22H23ClN4O — CID 44561451

IUPAC1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2cccc(Cl)n2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-8-4-7-20(23)24-21)13-26-11-9-22(10-12-26)19-6-3-2-5-17(19)15-28-22/h2-8,14H,9-13,15H2,1H3
InChIKeyCMMDBUCMEFMFHW-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.25
Rot. Bonds3

About 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561451) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561451
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2cccc(Cl)n2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-8-4-7-20(23)24-21)13-26-11-9-22(10-12-26)19-6-3-2-5-17(19)15-28-22/h2-8,14H,9-13,15H2,1H3
InChIKeyCMMDBUCMEFMFHW-UHFFFAOYSA-N
XLogP4.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561451) is 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1nn(-c2cccc(Cl)n2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is CMMDBUCMEFMFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16-18(14-27(25-16)21-8-4-7-20(23)24-21)13-26-11-9-22(10-12-26)19-6-3-2-5-17(19)15-28-22/h2-8,14H,9-13,15H2,1H3.
What are the key properties of 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 394.91 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).