5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid

C36H30Cl2F2N8O3 — CID 167542326

About 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid

5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid (PubChem CID 167542326) has the molecular formula C36H30Cl2F2N8O3 and a molecular weight of 731.59 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid
• PubChem CID: 167542326
• Molecular Formula: C36H30Cl2F2N8O3
• Molecular Weight: 731.59 g/mol
• Exact Mass: 730.18
• IUPAC Name: 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid
• SMILES: Cc1cnc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)cn1.Cc1cnc(C(=O)O)cn1.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1
• InChI: InChI=1S/C18H14ClFN4O.C12H10ClFN2.C6H6N2O2/c1-11-8-22-16(10-21-11)18(25)24-17-5-3-13(9-23-17)6-12-2-4-15(20)14(19)7-12;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;1-4-2-8-5(3-7-4)6(9)10/h2-5,7-10H,6H2,1H3,(H,23,24,25);1-4,6-7H,5H2,(H2,15,16);2-3H,1H3,(H,9,10)
• InChIKey: BIVDUUUAYCMIMO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 169.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid?

The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid (CID 167542326) is 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid?

The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid is Cc1cnc(C(=O)Nc2ccc(Cc3ccc(F)c(Cl)c3)cn2)cn1.Cc1cnc(C(=O)O)cn1.Nc1ccc(Cc2ccc(F)c(Cl)c2)cn1.

What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid?

The InChIKey is BIVDUUUAYCMIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O.C12H10ClFN2.C6H6N2O2/c1-11-8-22-16(10-21-11)18(25)24-17-5-3-13(9-23-17)6-12-2-4-15(20)14(19)7-12;13-10-6-8(1-3-11(10)14)5-9-2-4-12(15)16-7-9;1-4-2-8-5(3-7-4)6(9)10/h2-5,7-10H,6H2,1H3,(H,23,24,25);1-4,6-7H,5H2,(H2,15,16);2-3H,1H3,(H,9,10).

What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid?

5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid has a molecular weight of 731.59 g/mol, XLogP of 7.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-5-methylpyrazine-2-carboxamide;5-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 167542326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).