6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C31H24FN11O2 — CID 138704348

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704348) has the molecular formula C31H24FN11O2 and a molecular weight of 601.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138704348
• Molecular Formula: C31H24FN11O2
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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)cc1Nc1cnc(-c2ccc3cc(C#N)cnn23)nc1
• InChI: InChI=1S/C31H24FN11O2/c1-31(2,45)28(32)17-38-30(44)23-16-35-25(26-5-3-21-7-18(10-33)12-39-42(21)26)9-24(23)41-20-14-36-29(37-15-20)27-6-4-22-8-19(11-34)13-40-43(22)27/h3-9,12-16,28,45H,17H2,1-2H3,(H,35,41)(H,38,44)/t28-/m1/s1
• InChIKey: QPZZPKZFHYUINE-MUUNZHRXSA-N
• XLogP: 3.83
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704348) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]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)cc1Nc1cnc(-c2ccc3cc(C#N)cnn23)nc1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is QPZZPKZFHYUINE-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H24FN11O2/c1-31(2,45)28(32)17-38-30(44)23-16-35-25(26-5-3-21-7-18(10-33)12-39-42(21)26)9-24(23)41-20-14-36-29(37-15-20)27-6-4-22-8-19(11-34)13-40-43(22)27/h3-9,12-16,28,45H,17H2,1-2H3,(H,35,41)(H,38,44)/t28-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyrimidin-5-yl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).