1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one

C26H37F2N5O2 — CID 110073538

About 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one

1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one (PubChem CID 110073538) has the molecular formula C26H37F2N5O2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one
• PubChem CID: 110073538
• Molecular Formula: C26H37F2N5O2
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.29
• IUPAC Name: 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one
• SMILES: CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCCn2cccn2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C26H37F2N5O2/c1-4-25(34)33-16-8-12-30(20(2)3)11-7-13-31(19-21-17-22(27)23(28)18-24(21)33)26(35)9-5-14-32-15-6-10-29-32/h6,10,15,17-18,20H,4-5,7-9,11-14,16,19H2,1-3H3
• InChIKey: ATLJHVAZXIOKCT-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one?

The IUPAC name of 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one (CID 110073538) is 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one.

What is the SMILES notation for 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one?

The canonical SMILES for 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one is CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCCn2cccn2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one?

The InChIKey is ATLJHVAZXIOKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O2/c1-4-25(34)33-16-8-12-30(20(2)3)11-7-13-31(19-21-17-22(27)23(28)18-24(21)33)26(35)9-5-14-32-15-6-10-29-32/h6,10,15,17-18,20H,4-5,7-9,11-14,16,19H2,1-3H3.

What are the key properties of 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one?

1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one has a molecular weight of 489.61 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110073538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).