(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

C29H36FN5O2 — CID 44565791

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 44565791) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 44565791
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cccnn34)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-19-34(26(29(36)37)14-20-4-1-5-20)18-23(25)17-33-12-9-21(10-13-33)27-16-31-28-8-3-11-32-35(27)28/h2-3,6-8,11,15-16,20-21,23,25-26H,1,4-5,9-10,12-14,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1
• InChIKey: BOGAYSMNQZYGTC-SKBVVQJISA-N
• XLogP: 4.41
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 44565791) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4cccnn34)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is BOGAYSMNQZYGTC-SKBVVQJISA-N. The full InChI is InChI=1S/C29H36FN5O2/c30-24-7-2-6-22(15-24)25-19-34(26(29(36)37)14-20-4-1-5-20)18-23(25)17-33-12-9-21(10-13-33)27-16-31-28-8-3-11-32-35(27)28/h2-3,6-8,11,15-16,20-21,23,25-26H,1,4-5,9-10,12-14,17-19H2,(H,36,37)/t23-,25+,26+/m0/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 505.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-b]pyridazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 44565791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).