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

C33H39FN8O3 — CID 146382160

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 146382160) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 146382160
• Molecular Formula: C33H39FN8O3
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.31
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1
• InChI: InChI=1S/C33H39FN8O3/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43)/t22?,24?,30-,31?/m1/s1
• InChIKey: YLIIFFSGBOJJFS-BUCYGHOVSA-N
• XLogP: 5.14
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide (CID 146382160) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnn(C3CCCCO3)c2)CC1.

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

The InChIKey is YLIIFFSGBOJJFS-BUCYGHOVSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-33(2,44)30(34)19-37-32(43)26-18-36-28(29-11-10-25-13-21(15-35)16-39-42(25)29)14-27(26)40-24-8-6-22(7-9-24)23-17-38-41(20-23)31-5-3-4-12-45-31/h10-11,13-14,16-18,20,22,24,30-31,44H,3-9,12,19H2,1-2H3,(H,36,40)(H,37,43)/t22?,24?,30-,31?/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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[4-[1-(oxan-2-yl)pyrazol-4-yl]cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 146382160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).