[6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone

C26H22F3N7O — CID 170125971

About [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone

[6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone (PubChem CID 170125971) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone
• PubChem CID: 170125971
• Molecular Formula: C26H22F3N7O
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.18
• IUPAC Name: [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone
• SMILES: Cc1cc(-n2nccn2)cc(C(=O)C23CC[C@H]4Cc5c(nn(C)c5-c5cc(F)c(F)c(F)c5)[C@@H](C2)N43)n1
• InChI: InChI=1S/C26H22F3N7O/c1-13-7-16(36-30-5-6-31-36)11-20(32-13)25(37)26-4-3-15-10-17-23(21(12-26)35(15)26)33-34(2)24(17)14-8-18(27)22(29)19(28)9-14/h5-9,11,15,21H,3-4,10,12H2,1-2H3/t15-,21+,26?/m0/s1
• InChIKey: HPQXHNVPUNCXEF-ABQCGAOJSA-N
• XLogP: 3.88
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone?

The IUPAC name of [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone (CID 170125971) is [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone.

What is the SMILES notation for [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone?

The canonical SMILES for [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone is Cc1cc(-n2nccn2)cc(C(=O)C23CC[C@H]4Cc5c(nn(C)c5-c5cc(F)c(F)c(F)c5)[C@@H](C2)N43)n1.

What is the InChIKey of [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone?

The InChIKey is HPQXHNVPUNCXEF-ABQCGAOJSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-13-7-16(36-30-5-6-31-36)11-20(32-13)25(37)26-4-3-15-10-17-23(21(12-26)35(15)26)33-34(2)24(17)14-8-18(27)22(29)19(28)9-14/h5-9,11,15,21H,3-4,10,12H2,1-2H3/t15-,21+,26?/m0/s1.

What are the key properties of [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone?

[6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone has a molecular weight of 505.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-4-(triazol-2-yl)-2-pyridinyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,13-triazatetracyclo[6.4.1.02,6.011,13]trideca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 170125971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).