4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide

C24H24F3N7O3 — CID 66897658

About 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide

4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide (PubChem CID 66897658) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide
• PubChem CID: 66897658
• Molecular Formula: C24H24F3N7O3
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.19
• IUPAC Name: 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide
• SMILES: CC1CN(Cc2cn[nH]c2C(=O)Nc2ccc3c(c2)NC(=O)CO3)CCN1c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H24F3N7O3/c1-14-11-33(6-7-34(14)20-5-2-16(10-28-20)24(25,26)27)12-15-9-29-32-22(15)23(36)30-17-3-4-19-18(8-17)31-21(35)13-37-19/h2-5,8-10,14H,6-7,11-13H2,1H3,(H,29,32)(H,30,36)(H,31,35)
• InChIKey: TYTJZCYUXDWQEV-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide (CID 66897658) is 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide is CC1CN(Cc2cn[nH]c2C(=O)Nc2ccc3c(c2)NC(=O)CO3)CCN1c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide?

The InChIKey is TYTJZCYUXDWQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-14-11-33(6-7-34(14)20-5-2-16(10-28-20)24(25,26)27)12-15-9-29-32-22(15)23(36)30-17-3-4-19-18(8-17)31-21(35)13-37-19/h2-5,8-10,14H,6-7,11-13H2,1H3,(H,29,32)(H,30,36)(H,31,35).

What are the key properties of 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide?

4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 66897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).