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

C30H34FN9O2 — CID 146423253

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423253) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 146423253
• Molecular Formula: C30H34FN9O2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(n2cc(C3CC3)nn2)CC1
• InChI: InChI=1S/C30H34FN9O2/c1-30(2,42)28(31)16-34-29(41)23-15-33-25(27-10-9-22-11-18(13-32)14-35-40(22)27)12-24(23)36-20-5-7-21(8-6-20)39-17-26(37-38-39)19-3-4-19/h9-12,14-15,17,19-21,28,42H,3-8,16H2,1-2H3,(H,33,36)(H,34,41)/t20?,21?,28-/m1/s1
• InChIKey: GFUKGQWFOLYBJW-JQPIXXOSSA-N
• XLogP: 4.17
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.17
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)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423253) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(n2cc(C3CC3)nn2)CC1.

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

The InChIKey is GFUKGQWFOLYBJW-JQPIXXOSSA-N. The full InChI is InChI=1S/C30H34FN9O2/c1-30(2,42)28(31)16-34-29(41)23-15-33-25(27-10-9-22-11-18(13-32)14-35-40(22)27)12-24(23)36-20-5-7-21(8-6-20)39-17-26(37-38-39)19-3-4-19/h9-12,14-15,17,19-21,28,42H,3-8,16H2,1-2H3,(H,33,36)(H,34,41)/t20?,21?,28-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 4.17, 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)-4-[[4-(4-cyclopropyltriazol-1-yl)cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).