ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate

C24H23FN6O4 — CID 58313784

IUPACethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C24H23FN6O4/c1-2-35-24(34)15-6-17(25)9-18(7-15)28-19-10-20(26-11-13-3-4-13)31-22(29-19)16(12-27-31)5-14-8-21(32)30-23(14)33/h5-7,9-10,12-13,26H,2-4,8,11H2,1H3,(H,28,29)(H,30,32,33)/b14-5+
InChIKeyNMGQHVSGDQFGIG-LHHJGKSTSA-N
MW478.48 g/mol
LogP3.04
Rot. Bonds8

About ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate

ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate (PubChem CID 58313784) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
PubChem CID58313784
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Nameethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C24H23FN6O4/c1-2-35-24(34)15-6-17(25)9-18(7-15)28-19-10-20(26-11-13-3-4-13)31-22(29-19)16(12-27-31)5-14-8-21(32)30-23(14)33/h5-7,9-10,12-13,26H,2-4,8,11H2,1H3,(H,28,29)(H,30,32,33)/b14-5+
InChIKeyNMGQHVSGDQFGIG-LHHJGKSTSA-N
XLogP3.04
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate with MolForge

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Related Compounds

5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3240080
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
ethyl 4-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-ylamino)benzoate
CID 53325961
Ethyl 4-[[5-[(4-aminocyclohexyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 60200569
Methyl 2-[(5,7-dimethyl-8-hydropyrazolo[1,5-a]pyrimidin-3-yl)carbonylamino]ben zoate
CID 1097818
Methyl 2-[(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)amino]benzoate
CID 2231092
Dimethyl 5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 5112652
Ethyl 3-{3-[6-(4-methylpiperazin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}benzoate
CID 20903855
Ethyl 3-{3-[6-(piperidin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}benzoate
CID 20904003
Ethyl 3-[[5-[(4-aminocyclohexyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 60200572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The IUPAC name of ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate (CID 58313784) is ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The canonical SMILES for ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
The InChIKey is NMGQHVSGDQFGIG-LHHJGKSTSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-2-35-24(34)15-6-17(25)9-18(7-15)28-19-10-20(26-11-13-3-4-13)31-22(29-19)16(12-27-31)5-14-8-21(32)30-23(14)33/h5-7,9-10,12-13,26H,2-4,8,11H2,1H3,(H,28,29)(H,30,32,33)/b14-5+.
What are the key properties of ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate?
ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate has a molecular weight of 478.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate is sourced from PubChem (CID 58313784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).