2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide

C28H32F2N8O — CID 162608543

About 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide

2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide (PubChem CID 162608543) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide
• PubChem CID: 162608543
• Molecular Formula: C28H32F2N8O
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide
• SMILES: Cc1cc(N)c(C(=O)Nc2cccc(C3=NN(C)CN3C3CCC(F)(F)CC3)n2)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C28H32F2N8O/c1-17-12-21(31)20(13-24(17)37-14-23(32-15-37)18-6-7-18)27(39)34-25-5-3-4-22(33-25)26-35-36(2)16-38(26)19-8-10-28(29,30)11-9-19/h3-5,12-15,18-19H,6-11,16,31H2,1-2H3,(H,33,34,39)
• InChIKey: BSRGYAKLKOQRBJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 104.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide?

The IUPAC name of 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide (CID 162608543) is 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide.

What is the SMILES notation for 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide?

The canonical SMILES for 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide is Cc1cc(N)c(C(=O)Nc2cccc(C3=NN(C)CN3C3CCC(F)(F)CC3)n2)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide?

The InChIKey is BSRGYAKLKOQRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-17-12-21(31)20(13-24(17)37-14-23(32-15-37)18-6-7-18)27(39)34-25-5-3-4-22(33-25)26-35-36(2)16-38(26)19-8-10-28(29,30)11-9-19/h3-5,12-15,18-19H,6-11,16,31H2,1-2H3,(H,33,34,39).

What are the key properties of 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide?

2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide has a molecular weight of 534.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-2-methyl-3H-1,2,4-triazol-5-yl]-2-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 162608543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).