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

C29H32FN9O4 — CID 138704840

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

methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 138704840) has the molecular formula C29H32FN9O4 and a molecular weight of 589.63 g/mol. Its IUPAC name is methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 138704840
• Molecular Formula: C29H32FN9O4
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.26
• IUPAC Name: methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)cn2)CC1
• InChI: InChI=1S/C29H32FN9O4/c1-29(2,42)26(30)16-33-27(40)22-15-32-24(25-5-4-21-10-18(12-31)13-35-39(21)25)11-23(22)36-19-14-34-38(17-19)20-6-8-37(9-7-20)28(41)43-3/h4-5,10-11,13-15,17,20,26,42H,6-9,16H2,1-3H3,(H,32,36)(H,33,40)
• InChIKey: SXGRUBFWHRGXEA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 162.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 138704840) is methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)cn2)CC1.

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

The InChIKey is SXGRUBFWHRGXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O4/c1-29(2,42)26(30)16-33-27(40)22-15-32-24(25-5-4-21-10-18(12-31)13-35-39(21)25)11-23(22)36-19-14-34-38(17-19)20-6-8-37(9-7-20)28(41)43-3/h4-5,10-11,13-15,17,20,26,42H,6-9,16H2,1-3H3,(H,32,36)(H,33,40).

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

methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 589.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138704840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).