ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate

C28H27FN4O5 — CID 4304446

IUPACethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C28H27FN4O5/c1-2-37-28(36)15-14-27(35)32(18-23-9-6-16-38-23)19-26(34)30-25-17-24(20-7-4-3-5-8-20)31-33(25)22-12-10-21(29)11-13-22/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,34)
InChIKeyKPSNOONOEWSXLT-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.58
Rot. Bonds11

About ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate

ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate (PubChem CID 4304446) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
PubChem CID4304446
Molecular FormulaC28H27FN4O5
Molecular Weight518.55 g/mol
Exact Mass518.20
IUPAC Nameethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C28H27FN4O5/c1-2-37-28(36)15-14-27(35)32(18-23-9-6-16-38-23)19-26(34)30-25-17-24(20-7-4-3-5-8-20)31-33(25)22-12-10-21(29)11-13-22/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,34)
InChIKeyKPSNOONOEWSXLT-UHFFFAOYSA-N
XLogP4.58
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

N-(2-furylmethyl)-5-[(4-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 1037536
1-(furan-2-ylmethyl)-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
CID 137066487
N-(2-furylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 807565
N-Furan-2-ylmethyl-2-(4-oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 646968
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
N-(2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethyl)furan-2-carboxamide
CID 49862398
US9687479, 74 3-(5-[(4-fluorophenyl)methyl]amino-1-[(furan-2-yl)carbonyl]-1H-pyrazol-3-yl)-1-(pyridin-2-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081161
US10640495, Example I-150
CID 135230520
US10640495, Example I-149
CID 135230663
5-[(4-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 1319133
5-[(3-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 1068291
2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(furan-2-ylmethyl)acetamide
CID 3243683

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate (CID 4304446) is ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)Cc1ccco1.
What is the InChIKey of ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate?
The InChIKey is KPSNOONOEWSXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-2-37-28(36)15-14-27(35)32(18-23-9-6-16-38-23)19-26(34)30-25-17-24(20-7-4-3-5-8-20)31-33(25)22-12-10-21(29)11-13-22/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,34).
What are the key properties of ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate?
ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate has a molecular weight of 518.55 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4304446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).