3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C31H40FN5O2 — CID 21193079

IUPAC3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C)n2ncc(C3CCN(CC4CN(C(CC5CCC5)C(=O)O)CC4c4cccc(F)c4)CC3)c2n1
InChIInChI=1S/C31H40FN5O2/c1-20-13-21(2)37-30(34-20)27(16-33-37)23-9-11-35(12-10-23)17-25-18-36(29(31(38)39)14-22-5-3-6-22)19-28(25)24-7-4-8-26(32)15-24/h4,7-8,13,15-16,22-23,25,28-29H,3,5-6,9-12,14,17-19H2,1-2H3,(H,38,39)
InChIKeyDGTIAKQTRLSQQA-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.02
Rot. Bonds8

About 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 21193079) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID21193079
Molecular FormulaC31H40FN5O2
Molecular Weight533.69 g/mol
Exact Mass533.32
IUPAC Name3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C)n2ncc(C3CCN(CC4CN(C(CC5CCC5)C(=O)O)CC4c4cccc(F)c4)CC3)c2n1
InChIInChI=1S/C31H40FN5O2/c1-20-13-21(2)37-30(34-20)27(16-33-37)23-9-11-35(12-10-23)17-25-18-36(29(31(38)39)14-22-5-3-6-22)19-28(25)24-7-4-8-26(32)15-24/h4,7-8,13,15-16,22-23,25,28-29H,3,5-6,9-12,14,17-19H2,1-2H3,(H,38,39)
InChIKeyDGTIAKQTRLSQQA-UHFFFAOYSA-N
XLogP5.02
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 21193079) is 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is Cc1cc(C)n2ncc(C3CCN(CC4CN(C(CC5CCC5)C(=O)O)CC4c4cccc(F)c4)CC3)c2n1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is DGTIAKQTRLSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-20-13-21(2)37-30(34-20)27(16-33-37)23-9-11-35(12-10-23)17-25-18-36(29(31(38)39)14-22-5-3-6-22)19-28(25)24-7-4-8-26(32)15-24/h4,7-8,13,15-16,22-23,25,28-29H,3,5-6,9-12,14,17-19H2,1-2H3,(H,38,39).
What are the key properties of 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 533.69 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21193079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).