3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid

C30H36ClFN4O2 — CID 70124584

IUPAC3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESO=C(O)CCC1(N2CC(CN3CCC(c4cnc5cc(Cl)ccn45)CC3)C(c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C30H36ClFN4O2/c31-24-8-14-36-27(17-33-28(36)16-24)21-6-12-34(13-7-21)18-23-19-35(30(9-2-10-30)11-5-29(37)38)20-26(23)22-3-1-4-25(32)15-22/h1,3-4,8,14-17,21,23,26H,2,5-7,9-13,18-20H2,(H,37,38)
InChIKeyVFGSQGVRDFKBHP-UHFFFAOYSA-N
MW539.10 g/mol
LogP5.81
Rot. Bonds8

About 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid

3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid (PubChem CID 70124584) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid
PubChem CID70124584
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Name3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESO=C(O)CCC1(N2CC(CN3CCC(c4cnc5cc(Cl)ccn45)CC3)C(c3cccc(F)c3)C2)CCC1
InChIInChI=1S/C30H36ClFN4O2/c31-24-8-14-36-27(17-33-28(36)16-24)21-6-12-34(13-7-21)18-23-19-35(30(9-2-10-30)11-5-29(37)38)20-26(23)22-3-1-4-25(32)15-22/h1,3-4,8,14-17,21,23,26H,2,5-7,9-13,18-20H2,(H,37,38)
InChIKeyVFGSQGVRDFKBHP-UHFFFAOYSA-N
XLogP5.81
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The IUPAC name of 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid (CID 70124584) is 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid.
What is the SMILES notation for 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The canonical SMILES for 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid is O=C(O)CCC1(N2CC(CN3CCC(c4cnc5cc(Cl)ccn45)CC3)C(c3cccc(F)c3)C2)CCC1.
What is the InChIKey of 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The InChIKey is VFGSQGVRDFKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN4O2/c31-24-8-14-36-27(17-33-28(36)16-24)21-6-12-34(13-7-21)18-23-19-35(30(9-2-10-30)11-5-29(37)38)20-26(23)22-3-1-4-25(32)15-22/h1,3-4,8,14-17,21,23,26H,2,5-7,9-13,18-20H2,(H,37,38).
What are the key properties of 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid?
3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid has a molecular weight of 539.10 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[[4-(7-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl]propanoic acid is sourced from PubChem (CID 70124584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).