N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide

C24H27N5O2 — CID 44561494

IUPACN-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIInChI=1S/C24H27N5O2/c1-17-20(15-29(27-17)23-22(26-18(2)30)8-5-11-25-23)14-28-12-9-24(10-13-28)21-7-4-3-6-19(21)16-31-24/h3-8,11,15H,9-10,12-14,16H2,1-2H3,(H,26,30)
InChIKeyQGLLINOCHGVCFO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.56
Rot. Bonds4

About N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide

N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide (PubChem CID 44561494) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide
PubChem CID44561494
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIInChI=1S/C24H27N5O2/c1-17-20(15-29(27-17)23-22(26-18(2)30)8-5-11-25-23)14-28-12-9-24(10-13-28)21-7-4-3-6-19(21)16-31-24/h3-8,11,15H,9-10,12-14,16H2,1-2H3,(H,26,30)
InChIKeyQGLLINOCHGVCFO-UHFFFAOYSA-N
XLogP3.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)phenyl)-3-(1-methyl-1H-pyrazol-4-yl)urea
CID 53236823
(5S,9Z)-13-ethyl-6,6-dimethyl-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),9,11,14,16-pentaen-3-one
CID 121428620
US20190276450, Example 16
CID 139464855
1'-[(3-methyl-1-pyridin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561400
1'-[(3-methyl-1-pyridin-3-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561401
1'-[(3-methyl-1-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561402
1'-[(3-methyl-1-pyrazin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561403
1'-[(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561450
1'-[[1-(6-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561451
1'-[[1-(5-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561452
1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561453
1'-[[1-(3-chloro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561454

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide (CID 44561494) is N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide is CC(=O)Nc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1.
What is the InChIKey of N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide?
The InChIKey is QGLLINOCHGVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-17-20(15-29(27-17)23-22(26-18(2)30)8-5-11-25-23)14-28-12-9-24(10-13-28)21-7-4-3-6-19(21)16-31-24/h3-8,11,15H,9-10,12-14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide?
N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 44561494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).