4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide

C25H19ClF3N7O — CID 170783878

About 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide

4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide (PubChem CID 170783878) has the molecular formula C25H19ClF3N7O and a molecular weight of 525.92 g/mol. Its IUPAC name is 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide
• PubChem CID: 170783878
• Molecular Formula: C25H19ClF3N7O
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.13
• IUPAC Name: 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide
• SMILES: CC(c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c(cc1Cl)nc(N)c1cccn12
• InChI: InChI=1S/C25H19ClF3N7O/c1-14(23-31-7-3-8-32-23)36(13-16-6-5-15(12-33-16)25(27,28)29)24(37)17-10-21-19(11-18(17)26)34-22(30)20-4-2-9-35(20)21/h2-12,14H,13H2,1H3,(H2,30,34)
• InChIKey: SIJWASCDGFZNBJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide?

The IUPAC name of 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide (CID 170783878) is 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide.

What is the SMILES notation for 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide?

The canonical SMILES for 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide is CC(c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c(cc1Cl)nc(N)c1cccn12.

What is the InChIKey of 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide?

The InChIKey is SIJWASCDGFZNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N7O/c1-14(23-31-7-3-8-32-23)36(13-16-6-5-15(12-33-16)25(27,28)29)24(37)17-10-21-19(11-18(17)26)34-22(30)20-4-2-9-35(20)21/h2-12,14H,13H2,1H3,(H2,30,34).

What are the key properties of 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide?

4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-chloro-N-(1-pyrimidin-2-ylethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[1,2-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 170783878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).