N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C28H29F3N4O4 — CID 155132813

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

N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 155132813) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• PubChem CID: 155132813
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• SMILES: Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(C(C)(F)F)CC[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C28H29F3N4O4/c1-15-12-19(8-10-22(15)39-23-13-16(2)33-34-26(23)37)25(36)32-17(3)27(38)35-21(9-11-24(35)28(4,30)31)18-6-5-7-20(29)14-18/h5-8,10,12-14,17,21,24H,9,11H2,1-4H3,(H,32,36)(H,34,37)/t17-,21+,24?/m1/s1
• InChIKey: FDROXKVJGJYJQA-UYVHJHHDSA-N
• XLogP: 4.82
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 155132813) is N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

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

The canonical SMILES for N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(C(C)(F)F)CC[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1.

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

The InChIKey is FDROXKVJGJYJQA-UYVHJHHDSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-15-12-19(8-10-22(15)39-23-13-16(2)33-34-26(23)37)25(36)32-17(3)27(38)35-21(9-11-24(35)28(4,30)31)18-6-5-7-20(29)14-18/h5-8,10,12-14,17,21,24H,9,11H2,1-4H3,(H,32,36)(H,34,37)/t17-,21+,24?/m1/s1.

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

N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 542.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 155132813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).