4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C21H15F6N9 — CID 136814084

About 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136814084) has the molecular formula C21H15F6N9 and a molecular weight of 507.40 g/mol. Its IUPAC name is 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

• Compound Name: 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• PubChem CID: 136814084
• Molecular Formula: C21H15F6N9
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.14
• IUPAC Name: 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• SMILES: Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)C(F)(F)F)C[C@@H](c3ccc(F)cc3)N4)nc21
• InChI: InChI=1S/C21H15F6N9/c1-34-18-12(8-29-34)19-31-17(33-35(19)9-28-18)14-7-16-30-13(10-2-4-11(22)5-3-10)6-15(36(16)32-14)20(23,24)21(25,26)27/h2-5,7-9,13,15,30H,6H2,1H3/t13-,15-/m0/s1
• InChIKey: UCAUPZBOMCTANQ-ZFWWWQNUSA-N
• XLogP: 4.31
• TPSA: 90.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The IUPAC name of 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136814084) is 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

What is the SMILES notation for 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The canonical SMILES for 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(-c3cc4n(n3)[C@H](C(F)(F)C(F)(F)F)C[C@@H](c3ccc(F)cc3)N4)nc21.

What is the InChIKey of 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The InChIKey is UCAUPZBOMCTANQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H15F6N9/c1-34-18-12(8-29-34)19-31-17(33-35(19)9-28-18)14-7-16-30-13(10-2-4-11(22)5-3-10)6-15(36(16)32-14)20(23,24)21(25,26)27/h2-5,7-9,13,15,30H,6H2,1H3/t13-,15-/m0/s1.

What are the key properties of 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 507.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,7S)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136814084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).