methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C30H32FN9O4 — CID 138704342

About methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 138704342) has the molecular formula C30H32FN9O4 and a molecular weight of 601.64 g/mol. Its IUPAC name is methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 138704342
• Molecular Formula: C30H32FN9O4
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.26
• IUPAC Name: methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1
• InChI: InChI=1S/C30H32FN9O4/c1-30(2,43)26(31)18-35-28(41)22-17-33-24(25-6-5-21-12-19(14-32)15-36-40(21)25)13-23(22)37-20-4-7-27(34-16-20)38-8-10-39(11-9-38)29(42)44-3/h4-7,12-13,15-17,26,43H,8-11,18H2,1-3H3,(H,33,37)(H,35,41)/t26-/m1/s1
• InChIKey: JCDOMDDVIJMGEA-AREMUKBSSA-N
• XLogP: 3.13
• TPSA: 161.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 138704342) is methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1.

What is the InChIKey of methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JCDOMDDVIJMGEA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32FN9O4/c1-30(2,43)26(31)18-35-28(41)22-17-33-24(25-6-5-21-12-19(14-32)15-36-40(21)25)13-23(22)37-20-4-7-27(34-16-20)38-8-10-39(11-9-38)29(42)44-3/h4-7,12-13,15-17,26,43H,8-11,18H2,1-3H3,(H,33,37)(H,35,41)/t26-/m1/s1.

What are the key properties of methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?

methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.64 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 138704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).