2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid

C30H37FN4O2 — CID 70124606

IUPAC2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESCC(C(=O)O)C1(N2CC(CN3CCC(c4cnc5ccccn45)CC3)C(c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C30H37FN4O2/c1-21(29(36)37)30(11-5-12-30)34-19-24(26(20-34)23-6-4-7-25(31)16-23)18-33-14-9-22(10-15-33)27-17-32-28-8-2-3-13-35(27)28/h2-4,6-8,13,16-17,21-22,24,26H,5,9-12,14-15,18-20H2,1H3,(H,36,37)
InChIKeyDTFMEABATZAYEE-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.01
Rot. Bonds7

About 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid

2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid (PubChem CID 70124606) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid.

Molecular Properties

Compound Name2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
PubChem CID70124606
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC Name2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESCC(C(=O)O)C1(N2CC(CN3CCC(c4cnc5ccccn45)CC3)C(c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C30H37FN4O2/c1-21(29(36)37)30(11-5-12-30)34-19-24(26(20-34)23-6-4-7-25(31)16-23)18-33-14-9-22(10-15-33)27-17-32-28-8-2-3-13-35(27)28/h2-4,6-8,13,16-17,21-22,24,26H,5,9-12,14-15,18-20H2,1H3,(H,36,37)
InChIKeyDTFMEABATZAYEE-UHFFFAOYSA-N
XLogP5.01
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The IUPAC name of 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid (CID 70124606) is 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid.
What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The canonical SMILES for 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid is CC(C(=O)O)C1(N2CC(CN3CCC(c4cnc5ccccn45)CC3)C(c3cccc(F)c3)C2)CCC1.
What is the InChIKey of 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The InChIKey is DTFMEABATZAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-21(29(36)37)30(11-5-12-30)34-19-24(26(20-34)23-6-4-7-25(31)16-23)18-33-14-9-22(10-15-33)27-17-32-28-8-2-3-13-35(27)28/h2-4,6-8,13,16-17,21-22,24,26H,5,9-12,14-15,18-20H2,1H3,(H,36,37).
What are the key properties of 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid is sourced from PubChem (CID 70124606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).