4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide

C25H28N6O2 — CID 86958515

IUPAC4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
SMILESCOc1ccc(C2C(CNC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)CCCN2C)cc1
InChIInChI=1S/C25H28N6O2/c1-30-13-3-4-19(23(30)17-7-11-22(33-2)12-8-17)15-28-25(32)18-5-9-21(10-6-18)31-24(27)20(14-26)16-29-31/h5-12,16,19,23H,3-4,13,15,27H2,1-2H3,(H,28,32)
InChIKeyFLKMFNFPJFPGOF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.15
Rot. Bonds6

About 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide

4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide (PubChem CID 86958515) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
PubChem CID86958515
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
SMILESCOc1ccc(C2C(CNC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)CCCN2C)cc1
InChIInChI=1S/C25H28N6O2/c1-30-13-3-4-19(23(30)17-7-11-22(33-2)12-8-17)15-28-25(32)18-5-9-21(10-6-18)31-24(27)20(14-26)16-29-31/h5-12,16,19,23H,3-4,13,15,27H2,1-2H3,(H,28,32)
InChIKeyFLKMFNFPJFPGOF-UHFFFAOYSA-N
XLogP3.15
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 86955076
1-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
CID 86954919
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]pyrazole-3-carboxamide
CID 86954875
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-pyridin-4-yloxybenzamide
CID 86954798
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylsulfanylpyridine-4-carboxamide
CID 86954874
4-(5-amino-4-cyanopyrazol-1-yl)-N-[(3-cyclohexyloxyphenyl)methyl]benzamide
CID 86942756
N-[4-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methylamino]-4-oxobutyl]benzamide
CID 86954895
3-ethyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 86955022
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide?
The IUPAC name of 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide (CID 86958515) is 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide is COc1ccc(C2C(CNC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)CCCN2C)cc1.
What is the InChIKey of 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide?
The InChIKey is FLKMFNFPJFPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30-13-3-4-19(23(30)17-7-11-22(33-2)12-8-17)15-28-25(32)18-5-9-21(10-6-18)31-24(27)20(14-26)16-29-31/h5-12,16,19,23H,3-4,13,15,27H2,1-2H3,(H,28,32).
What are the key properties of 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide?
4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-cyanopyrazol-1-yl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 86958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).