6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide

C32H35FN8O4 — CID 161184906

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 161184906) has the molecular formula C32H35FN8O4 and a molecular weight of 614.68 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 161184906
• Molecular Formula: C32H35FN8O4
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: CC(=O)CCC1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1
• InChI: InChI=1S/C32H35FN8O4/c1-20(42)4-7-24-19-40(10-11-45-24)30-9-5-22(16-36-30)39-26-13-27(28-8-6-23-12-21(14-34)15-38-41(23)28)35-17-25(26)31(43)37-18-29(33)32(2,3)44/h5-6,8-9,12-13,15-17,24,29,44H,4,7,10-11,18-19H2,1-3H3,(H,35,39)(H,37,43)/t24?,29-/m1/s1
• InChIKey: USYONJACHHEUCC-HOINCLMKSA-N
• XLogP: 3.82
• TPSA: 157.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (CID 161184906) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is CC(=O)CCC1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is USYONJACHHEUCC-HOINCLMKSA-N. The full InChI is InChI=1S/C32H35FN8O4/c1-20(42)4-7-24-19-40(10-11-45-24)30-9-5-22(16-36-30)39-26-13-27(28-8-6-23-12-21(14-34)15-38-41(23)28)35-17-25(26)31(43)37-18-29(33)32(2,3)44/h5-6,8-9,12-13,15-17,24,29,44H,4,7,10-11,18-19H2,1-3H3,(H,35,39)(H,37,43)/t24?,29-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(3-oxobutyl)morpholin-4-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 161184906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).