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

C27H27FN8O2 — CID 138704709

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

4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138704709) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138704709
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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(N2CCC2)nc1
• InChI: InChI=1S/C27H27FN8O2/c1-27(2,38)24(28)16-32-26(37)20-15-30-22(23-6-5-19-10-17(12-29)13-33-36(19)23)11-21(20)34-18-4-7-25(31-14-18)35-8-3-9-35/h4-7,10-11,13-15,24,38H,3,8-9,16H2,1-2H3,(H,30,34)(H,32,37)/t24-/m1/s1
• InChIKey: BUJHOCNWCYATMZ-XMMPIXPASA-N
• XLogP: 3.46
• TPSA: 131.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138704709) is 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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(N2CCC2)nc1.

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

The InChIKey is BUJHOCNWCYATMZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-27(2,38)24(28)16-32-26(37)20-15-30-22(23-6-5-19-10-17(12-29)13-33-36(19)23)11-21(20)34-18-4-7-25(31-14-18)35-8-3-9-35/h4-7,10-11,13-15,24,38H,3,8-9,16H2,1-2H3,(H,30,34)(H,32,37)/t24-/m1/s1.

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

4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(azetidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138704709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).