1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

C35H36FN3O4 — CID 70143208

About 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 70143208) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70143208
• Molecular Formula: C35H36FN3O4
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.27
• IUPAC Name: 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1cc(CC2(C(=O)O)CC2)ccc1F)C(c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1)C1CCCC1
• InChI: InChI=1S/C35H36FN3O4/c36-28-15-12-24(21-35(18-19-35)34(42)43)20-30(28)37-33(41)32(26-8-4-5-9-26)27-13-10-23(11-14-27)22-39-31(40)17-16-29(38-39)25-6-2-1-3-7-25/h1-3,6-7,10-15,20,26,32H,4-5,8-9,16-19,21-22H2,(H,37,41)(H,42,43)
• InChIKey: GFRVYSDLBXQMQM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid (CID 70143208) is 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1cc(CC2(C(=O)O)CC2)ccc1F)C(c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1)C1CCCC1.

What is the InChIKey of 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is GFRVYSDLBXQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c36-28-15-12-24(21-35(18-19-35)34(42)43)20-30(28)37-33(41)32(26-8-4-5-9-26)27-13-10-23(11-14-27)22-39-31(40)17-16-29(38-39)25-6-2-1-3-7-25/h1-3,6-7,10-15,20,26,32H,4-5,8-9,16-19,21-22H2,(H,37,41)(H,42,43).

What are the key properties of 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 581.69 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70143208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).