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

C28H27FN8O2 — CID 138703672

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

4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138703672) has the molecular formula C28H27FN8O2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138703672
• Molecular Formula: C28H27FN8O2
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(C#N)c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)cn1
• InChI: InChI=1S/C28H27FN8O2/c1-27(2,16-31)25-8-5-18(13-33-25)36-21-10-22(23-7-6-19-9-17(11-30)12-35-37(19)23)32-14-20(21)26(38)34-15-24(29)28(3,4)39/h5-10,12-14,24,39H,15H2,1-4H3,(H,32,36)(H,34,38)
• InChIKey: VHEUCTPCZRBCKH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138703672) is 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(C#N)c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)cn1.

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

The InChIKey is VHEUCTPCZRBCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2/c1-27(2,16-31)25-8-5-18(13-33-25)36-21-10-22(23-7-6-19-9-17(11-30)12-35-37(19)23)32-14-20(21)26(38)34-15-24(29)28(3,4)39/h5-10,12-14,24,39H,15H2,1-4H3,(H,32,36)(H,34,38).

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

4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138703672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).