3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane

C25H30N8O4 — CID 169161924

IUPAC3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane
SMILESCC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCC(=O)O)n1
InChIInChI=1S/C23H24N8O4.C2H6/c1-13-10-15(11-25-20(13)22-29-18(35-30-22)6-7-19(32)33)27-23(34)28-16-12-24-17-8-9-26-31(17)21(16)14-4-2-3-5-14;1-2/h8-12,14H,2-7H2,1H3,(H,32,33)(H2,27,28,34);1-2H3
InChIKeyVLSHBZCWVOMHDI-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.83
Rot. Bonds7

About 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane

3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane (PubChem CID 169161924) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane
PubChem CID169161924
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane
SMILESCC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCC(=O)O)n1
InChIInChI=1S/C23H24N8O4.C2H6/c1-13-10-15(11-25-20(13)22-29-18(35-30-22)6-7-19(32)33)27-23(34)28-16-12-24-17-8-9-26-31(17)21(16)14-4-2-3-5-14;1-2/h8-12,14H,2-7H2,1H3,(H,32,33)(H2,27,28,34);1-2H3
InChIKeyVLSHBZCWVOMHDI-UHFFFAOYSA-N
XLogP4.83
TPSA160.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane?
The IUPAC name of 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane (CID 169161924) is 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane?
The canonical SMILES for 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane is CC.Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCC2)cnc1-c1noc(CCC(=O)O)n1.
What is the InChIKey of 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane?
The InChIKey is VLSHBZCWVOMHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4.C2H6/c1-13-10-15(11-25-20(13)22-29-18(35-30-22)6-7-19(32)33)27-23(34)28-16-12-24-17-8-9-26-31(17)21(16)14-4-2-3-5-14;1-2/h8-12,14H,2-7H2,1H3,(H,32,33)(H2,27,28,34);1-2H3.
What are the key properties of 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane?
3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane has a molecular weight of 506.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propanoic acid;ethane is sourced from PubChem (CID 169161924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).