4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

C29H29FN6O2 — CID 67417291

About 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 67417291) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
• PubChem CID: 67417291
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
• SMILES: CCc1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1
• InChI: InChI=1S/C29H29FN6O2/c1-3-18-6-8-19(9-7-18)28(37)33-24-15-20(10-12-22(24)30)23-16-25(29(38)35-34-23)32-27-13-11-21(17-31-27)26-5-4-14-36(26)2/h6-13,15-17,26H,3-5,14H2,1-2H3,(H,33,37)(H,35,38)(H,31,32,34)
• InChIKey: YRXJMSXXVYYMCN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The IUPAC name of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 67417291) is 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

What is the SMILES notation for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The canonical SMILES for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is CCc1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1.

What is the InChIKey of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The InChIKey is YRXJMSXXVYYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-3-18-6-8-19(9-7-18)28(37)33-24-15-20(10-12-22(24)30)23-16-25(29(38)35-34-23)32-27-13-11-21(17-31-27)26-5-4-14-36(26)2/h6-13,15-17,26H,3-5,14H2,1-2H3,(H,33,37)(H,35,38)(H,31,32,34).

What are the key properties of 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 67417291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).