3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide

C24H29F3N8O2 — CID 146219375

About 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide

3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide (PubChem CID 146219375) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 146219375
• Molecular Formula: C24H29F3N8O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide
• SMILES: CN(C[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)C(=O)CCN1CCN(c2ccc(C#N)cn2)CC1
• InChI: InChI=1S/C24H29F3N8O2/c1-32(16-18-3-2-7-35(18)19-15-30-31-23(37)22(19)24(25,26)27)21(36)6-8-33-9-11-34(12-10-33)20-5-4-17(13-28)14-29-20/h4-5,14-15,18H,2-3,6-12,16H2,1H3,(H,31,37)/t18-/m0/s1
• InChIKey: XKTBBNUWABBPCW-SFHVURJKSA-N
• XLogP: 1.69
• TPSA: 112.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The IUPAC name of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide (CID 146219375) is 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide.

What is the SMILES notation for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The canonical SMILES for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide is CN(C[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)C(=O)CCN1CCN(c2ccc(C#N)cn2)CC1.

What is the InChIKey of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

The InChIKey is XKTBBNUWABBPCW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-32(16-18-3-2-7-35(18)19-15-30-31-23(37)22(19)24(25,26)27)21(36)6-8-33-9-11-34(12-10-33)20-5-4-17(13-28)14-29-20/h4-5,14-15,18H,2-3,6-12,16H2,1H3,(H,31,37)/t18-/m0/s1.

What are the key properties of 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide?

3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 518.54 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 146219375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).