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

C19H17F2N5O3 — CID 58386261

IUPACmethyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F2N5O3/c1-29-19(28)18(27)23-14-10-22-26-8-6-16(24-17(14)26)25-7-2-3-15(25)12-9-11(20)4-5-13(12)21/h4-6,8-10,15H,2-3,7H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyFNVBJPOUCSMKSD-OAHLLOKOSA-N
MW401.37 g/mol
LogP2.46
Rot. Bonds3

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

methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate (PubChem CID 58386261) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate
PubChem CID58386261
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Namemethyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F2N5O3/c1-29-19(28)18(27)23-14-10-22-26-8-6-16(24-17(14)26)25-7-2-3-15(25)12-9-11(20)4-5-13(12)21/h4-6,8-10,15H,2-3,7H2,1H3,(H,23,27)/t15-/m1/s1
InChIKeyFNVBJPOUCSMKSD-OAHLLOKOSA-N
XLogP2.46
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate (CID 58386261) is methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate is COC(=O)C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate?
The InChIKey is FNVBJPOUCSMKSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-29-19(28)18(27)23-14-10-22-26-8-6-16(24-17(14)26)25-7-2-3-15(25)12-9-11(20)4-5-13(12)21/h4-6,8-10,15H,2-3,7H2,1H3,(H,23,27)/t15-/m1/s1.
What are the key properties of methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate?
methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate has a molecular weight of 401.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetate is sourced from PubChem (CID 58386261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).