N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C29H30FN7O4 — CID 166738854

About N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 166738854) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 166738854
• Molecular Formula: C29H30FN7O4
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2cn([C@@H]3CCN(C(=O)N4CCC4)C3)c3c(=O)[nH]nc(N)c23)cc1
• InChI: InChI=1S/C29H30FN7O4/c1-41-23-8-7-19(30)13-21(23)27(38)32-14-17-3-5-18(6-4-17)22-16-37(25-24(22)26(31)33-34-28(25)39)20-9-12-36(15-20)29(40)35-10-2-11-35/h3-8,13,16,20H,2,9-12,14-15H2,1H3,(H2,31,33)(H,32,38)(H,34,39)/t20-/m1/s1
• InChIKey: OHSMVYTULKCVGK-HXUWFJFHSA-N
• XLogP: 3.12
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 166738854) is N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2cn([C@@H]3CCN(C(=O)N4CCC4)C3)c3c(=O)[nH]nc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is OHSMVYTULKCVGK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-41-23-8-7-19(30)13-21(23)27(38)32-14-17-3-5-18(6-4-17)22-16-37(25-24(22)26(31)33-34-28(25)39)20-9-12-36(15-20)29(40)35-10-2-11-35/h3-8,13,16,20H,2,9-12,14-15H2,1H3,(H2,31,33)(H,32,38)(H,34,39)/t20-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 559.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 166738854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).