2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C26H23F5N6O — CID 172636672

About 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide

2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 172636672) has the molecular formula C26H23F5N6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 172636672
• Molecular Formula: C26H23F5N6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)n2)c(F)c(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C26H23F5N6O/c1-14-20(27)6-7-21(34-14)15(2)35-24(38)19-12-16(13-37-10-9-36(3)25(37)32)11-18(22(19)28)17-5-4-8-33-23(17)26(29,30)31/h4-12,15,32H,13H2,1-3H3,(H,35,38)/b32-25+/t15-/m0/s1
• InChIKey: FJTGQDWTHWISJS-RUAGZRGVSA-N
• XLogP: 4.91
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 172636672) is 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)n2)c(F)c(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is FJTGQDWTHWISJS-RUAGZRGVSA-N. The full InChI is InChI=1S/C26H23F5N6O/c1-14-20(27)6-7-21(34-14)15(2)35-24(38)19-12-16(13-37-10-9-36(3)25(37)32)11-18(22(19)28)17-5-4-8-33-23(17)26(29,30)31/h4-12,15,32H,13H2,1-3H3,(H,35,38)/b32-25+/t15-/m0/s1.

What are the key properties of 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 530.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(1S)-1-(5-fluoro-6-methyl-2-pyridinyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 172636672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).