(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C31H36F4N4O2 — CID 5276950

About (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 5276950) has the molecular formula C31H36F4N4O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 5276950
• Molecular Formula: C31H36F4N4O2
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.28
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(C(F)(F)F)cn34)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C31H36F4N4O2/c32-25-6-2-5-22(14-25)26-19-38(27(30(40)41)13-20-3-1-4-20)17-23(26)16-37-11-9-21(10-12-37)28-15-36-29-8-7-24(18-39(28)29)31(33,34)35/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,40,41)/t23?,26-,27-/m1/s1
• InChIKey: IXLAACMWTDRWNI-NQZVWMNDSA-N
• XLogP: 6.03
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 5276950) is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(C(F)(F)F)cn34)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is IXLAACMWTDRWNI-NQZVWMNDSA-N. The full InChI is InChI=1S/C31H36F4N4O2/c32-25-6-2-5-22(14-25)26-19-38(27(30(40)41)13-20-3-1-4-20)17-23(26)16-37-11-9-21(10-12-37)28-15-36-29-8-7-24(18-39(28)29)31(33,34)35/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,40,41)/t23?,26-,27-/m1/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 572.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5276950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).