4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide

C22H26N6O — CID 42239963

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N[C@H]3CCCN(c4ncccn4)C3)cc2)n1
InChIInChI=1S/C22H26N6O/c1-16-13-17(2)28(26-16)14-18-6-8-19(9-7-18)21(29)25-20-5-3-12-27(15-20)22-23-10-4-11-24-22/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyCZZVSEMRRYJEQN-FQEVSTJZSA-N
MW390.49 g/mol
LogP2.74
Rot. Bonds5

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide (PubChem CID 42239963) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide
PubChem CID42239963
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N[C@H]3CCCN(c4ncccn4)C3)cc2)n1
InChIInChI=1S/C22H26N6O/c1-16-13-17(2)28(26-16)14-18-6-8-19(9-7-18)21(29)25-20-5-3-12-27(15-20)22-23-10-4-11-24-22/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyCZZVSEMRRYJEQN-FQEVSTJZSA-N
XLogP2.74
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide with MolForge

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Related Compounds

cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(1-pyrimidin-2-ylpiperidin-3-yl)pyrazole-4-carboxamide
CID 55804022
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzamide
CID 131915877
2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 70757066
N-(2-benzyl-5-methylpyrazol-3-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55580302
5-bromo-N-(1-pyrimidin-2-ylpiperidin-3-yl)thiophene-3-carboxamide
CID 60794005
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methylpiperidin-3-yl)benzamide
CID 120575807
3,5-dimethoxy-4-phenylmethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 55803613
1-(2-hydroxyethyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzimidazole-5-carboxamide
CID 126448246
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide (CID 42239963) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)N[C@H]3CCCN(c4ncccn4)C3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide?
The InChIKey is CZZVSEMRRYJEQN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-13-17(2)28(26-16)14-18-6-8-19(9-7-18)21(29)25-20-5-3-12-27(15-20)22-23-10-4-11-24-22/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide has a molecular weight of 390.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 42239963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).