2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid

C18H15F2N5O3 — CID 58386308

IUPAC2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C18H15F2N5O3/c19-10-3-4-12(20)11(8-10)14-2-1-6-24(14)15-5-7-25-16(23-15)13(9-21-25)22-17(26)18(27)28/h3-5,7-9,14H,1-2,6H2,(H,22,26)(H,27,28)/t14-/m1/s1
InChIKeyNMAVVRBCLSUDSN-CQSZACIVSA-N
MW387.35 g/mol
LogP2.37
Rot. Bonds3

About 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid

2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid (PubChem CID 58386308) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
PubChem CID58386308
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C18H15F2N5O3/c19-10-3-4-12(20)11(8-10)14-2-1-6-24(14)15-5-7-25-16(23-15)13(9-21-25)22-17(26)18(27)28/h3-5,7-9,14H,1-2,6H2,(H,22,26)(H,27,28)/t14-/m1/s1
InChIKeyNMAVVRBCLSUDSN-CQSZACIVSA-N
XLogP2.37
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid (CID 58386308) is 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid?
The InChIKey is NMAVVRBCLSUDSN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c19-10-3-4-12(20)11(8-10)14-2-1-6-24(14)15-5-7-25-16(23-15)13(9-21-25)22-17(26)18(27)28/h3-5,7-9,14H,1-2,6H2,(H,22,26)(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid?
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid has a molecular weight of 387.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58386308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).