7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C37H36ClF14N5O4 — CID 59462802

About 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59462802) has the molecular formula C37H36ClF14N5O4 and a molecular weight of 916.15 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 59462802
• Molecular Formula: C37H36ClF14N5O4
• Molecular Weight: 916.15 g/mol
• Exact Mass: 915.22
• IUPAC Name: 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC2)CC3)n2nccc2n1
• InChI: InChI=1S/C37H36ClF14N5O4/c38-22-17-21(5-6-23(22)39)19-53-27(58)24-18-25(57-26(56-24)7-15-55-57)28(59)54-20-30-9-12-31(13-10-30,14-11-30)29(60)61-16-4-2-1-3-8-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)52/h5-7,15,17-18H,1-4,8-14,16,19-20H2,(H,53,58)(H,54,59)
• InChIKey: ZABJSMBZLLRVFR-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.15
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59462802) is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CC2)CC3)n2nccc2n1.

What is the InChIKey of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is ZABJSMBZLLRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF14N5O4/c38-22-17-21(5-6-23(22)39)19-53-27(58)24-18-25(57-26(56-24)7-15-55-57)28(59)54-20-30-9-12-31(13-10-30,14-11-30)29(60)61-16-4-2-1-3-8-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)52/h5-7,15,17-18H,1-4,8-14,16,19-20H2,(H,53,58)(H,54,59).

What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 916.15 g/mol, XLogP of 9.75, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59462802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).