N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C30H35FN4O4 — CID 134199803

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 134199803) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 134199803
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)CO)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C30H35FN4O4/c1-18-12-22(9-8-20(18)14-23-13-19(2)33-34-29(23)39)28(38)32-16-27(37)35-25(21-6-5-7-24(31)15-21)10-11-26(35)30(3,4)17-36/h5-9,12-13,15,25-26,36H,10-11,14,16-17H2,1-4H3,(H,32,38)(H,34,39)/t25-,26+/m0/s1
• InChIKey: YXCFOVXZMWTZGF-IZZNHLLZSA-N
• XLogP: 3.60
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 134199803) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)CO)cc2C)c(=O)[nH]n1.

What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is YXCFOVXZMWTZGF-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-18-12-22(9-8-20(18)14-23-13-19(2)33-34-29(23)39)28(38)32-16-27(37)35-25(21-6-5-7-24(31)15-21)10-11-26(35)30(3,4)17-36/h5-9,12-13,15,25-26,36H,10-11,14,16-17H2,1-4H3,(H,32,38)(H,34,39)/t25-,26+/m0/s1.

What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 534.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 134199803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).