4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C62H66BBrF2N20O2 — CID 161022932

About 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161022932) has the molecular formula C62H66BBrF2N20O2 and a molecular weight of 1252.06 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161022932
• Molecular Formula: C62H66BBrF2N20O2
• Molecular Weight: 1252.06 g/mol
• Exact Mass: 1250.49
• IUPAC Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(C#N)cnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C28H27FN10.C24H22BrFN8.C10H17BN2O2/c1-28(31,22-3-5-24(29)6-4-22)23-15-32-27(33-16-23)38-9-7-37(8-10-38)26-20(12-30)13-35-39-18-19(11-25(26)39)21-14-34-36(2)17-21;1-24(28,17-2-4-20(26)5-3-17)18-13-29-23(30-14-18)33-8-6-32(7-9-33)22-16(11-27)12-31-34-15-19(25)10-21(22)34;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,11,13-18H,7-10,31H2,1-2H3;2-5,10,12-15H,6-9,28H2,1H3;6-7H,1-5H3/t28-;24-;/m00./s1
• InChIKey: TYPOJLWKFCPOCL-YPUWVLCUSA-N
• XLogP: 7.25
• TPSA: 252.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.06
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161022932) is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(C#N)cnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is TYPOJLWKFCPOCL-YPUWVLCUSA-N. The full InChI is InChI=1S/C28H27FN10.C24H22BrFN8.C10H17BN2O2/c1-28(31,22-3-5-24(29)6-4-22)23-15-32-27(33-16-23)38-9-7-37(8-10-38)26-20(12-30)13-35-39-18-19(11-25(26)39)21-14-34-36(2)17-21;1-24(28,17-2-4-20(26)5-3-17)18-13-29-23(30-14-18)33-8-6-32(7-9-33)22-16(11-27)12-31-34-15-19(25)10-21(22)34;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,11,13-18H,7-10,31H2,1-2H3;2-5,10,12-15H,6-9,28H2,1H3;6-7H,1-5H3/t28-;24-;/m00./s1.

What are the key properties of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1252.06 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161022932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).