4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C23H23ClN8O4 — CID 169161508

IUPAC4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2Cl)no1
InChIInChI=1S/C23H23ClN8O4/c24-15-10-14(11-26-20(15)22-30-18(36-31-22)6-3-7-19(33)34)28-23(35)29-16-12-25-17-8-9-27-32(17)21(16)13-4-1-2-5-13/h8-13H,1-7H2,(H,33,34)(H2,28,29,35)
InChIKeyOOKCOKVUCUJJPL-UHFFFAOYSA-N
MW510.94 g/mol
LogP4.54
Rot. Bonds8

About 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid

4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 169161508) has the molecular formula C23H23ClN8O4 and a molecular weight of 510.94 g/mol. Its IUPAC name is 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID169161508
Molecular FormulaC23H23ClN8O4
Molecular Weight510.94 g/mol
Exact Mass510.15
IUPAC Name4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2Cl)no1
InChIInChI=1S/C23H23ClN8O4/c24-15-10-14(11-26-20(15)22-30-18(36-31-22)6-3-7-19(33)34)28-23(35)29-16-12-25-17-8-9-27-32(17)21(16)13-4-1-2-5-13/h8-13H,1-7H2,(H,33,34)(H2,28,29,35)
InChIKeyOOKCOKVUCUJJPL-UHFFFAOYSA-N
XLogP4.54
TPSA160.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 169161508) is 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CCCc1nc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2Cl)no1.
What is the InChIKey of 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is OOKCOKVUCUJJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O4/c24-15-10-14(11-26-20(15)22-30-18(36-31-22)6-3-7-19(33)34)28-23(35)29-16-12-25-17-8-9-27-32(17)21(16)13-4-1-2-5-13/h8-13H,1-7H2,(H,33,34)(H2,28,29,35).
What are the key properties of 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 510.94 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 169161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).