N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide

C23H28N6O — CID 95105352

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C23H28N6O/c1-17-19(15-28(3)26-17)14-27(2)23(30)20-10-7-11-22(25-20)29-13-12-24-21(16-29)18-8-5-4-6-9-18/h4-11,15,21,24H,12-14,16H2,1-3H3/t21-/m1/s1
InChIKeyZOBBZUUTZHLLFT-OAQYLSRUSA-N
MW404.52 g/mol
LogP2.55
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 95105352) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID95105352
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C23H28N6O/c1-17-19(15-28(3)26-17)14-27(2)23(30)20-10-7-11-22(25-20)29-13-12-24-21(16-29)18-8-5-4-6-9-18/h4-11,15,21,24H,12-14,16H2,1-3H3/t21-/m1/s1
InChIKeyZOBBZUUTZHLLFT-OAQYLSRUSA-N
XLogP2.55
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide (CID 95105352) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is ZOBBZUUTZHLLFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N6O/c1-17-19(15-28(3)26-17)14-27(2)23(30)20-10-7-11-22(25-20)29-13-12-24-21(16-29)18-8-5-4-6-9-18/h4-11,15,21,24H,12-14,16H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 95105352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).