[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol

C62H72F6N12O3 — CID 158440852

About [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol

[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol (PubChem CID 158440852) has the molecular formula C62H72F6N12O3 and a molecular weight of 1147.33 g/mol. Its IUPAC name is [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol.

Molecular Properties

• Compound Name: [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol
• PubChem CID: 158440852
• Molecular Formula: C62H72F6N12O3
• Molecular Weight: 1147.33 g/mol
• Exact Mass: 1146.58
• IUPAC Name: [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol
• SMILES: CC(C)O.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCN(Cc6ccccc6)CC5C(F)(F)F)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5C(F)(F)F)cc4)cc23)CC1
• InChI: InChI=1S/C33H35F3N6O.C26H29F3N6O.C3H8O/c34-33(35,36)31-23-38(21-24-4-2-1-3-5-24)14-19-41(31)28-10-8-25(9-11-28)27-20-30-29(12-13-37-42(30)22-27)39-15-17-40(18-16-39)32(43)26-6-7-26;27-26(28,29)24-16-30-9-10-34(24)21-5-3-18(4-6-21)20-15-23-22(7-8-31-35(23)17-20)32-11-13-33(14-12-32)25(36)19-1-2-19;1-3(2)4/h1-5,8-13,20,22,26,31H,6-7,14-19,21,23H2;3-8,15,17,19,24,30H,1-2,9-14,16H2;3-4H,1-2H3
• InChIKey: HCUIODAQEMSDRE-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 123.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.33
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol?

The IUPAC name of [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol (CID 158440852) is [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol.

What is the SMILES notation for [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol?

The canonical SMILES for [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol is CC(C)O.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCN(Cc6ccccc6)CC5C(F)(F)F)cc4)cc23)CC1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCNCC5C(F)(F)F)cc4)cc23)CC1.

What is the InChIKey of [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol?

The InChIKey is HCUIODAQEMSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O.C26H29F3N6O.C3H8O/c34-33(35,36)31-23-38(21-24-4-2-1-3-5-24)14-19-41(31)28-10-8-25(9-11-28)27-20-30-29(12-13-37-42(30)22-27)39-15-17-40(18-16-39)32(43)26-6-7-26;27-26(28,29)24-16-30-9-10-34(24)21-5-3-18(4-6-21)20-15-23-22(7-8-31-35(23)17-20)32-11-13-33(14-12-32)25(36)19-1-2-19;1-3(2)4/h1-5,8-13,20,22,26,31H,6-7,14-19,21,23H2;3-8,15,17,19,24,30H,1-2,9-14,16H2;3-4H,1-2H3.

What are the key properties of [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol?

[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol has a molecular weight of 1147.33 g/mol, XLogP of 9.10, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-[4-[2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;propan-2-ol is sourced from PubChem (CID 158440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).