ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate

C25H33FN4O4 — CID 92518145

IUPACethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C25H33FN4O4/c1-5-34-24(33)17-7-6-14-29(16-17)23(32)13-12-22(31)27-21-15-20(25(2,3)4)28-30(21)19-10-8-18(26)9-11-19/h8-11,15,17H,5-7,12-14,16H2,1-4H3,(H,27,31)/t17-/m1/s1
InChIKeyYVJVMIYJRWSHCM-QGZVFWFLSA-N
MW472.56 g/mol
LogP3.83
Rot. Bonds7

About ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate (PubChem CID 92518145) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
PubChem CID92518145
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Nameethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)C1
InChIInChI=1S/C25H33FN4O4/c1-5-34-24(33)17-7-6-14-29(16-17)23(32)13-12-22(31)27-21-15-20(25(2,3)4)28-30(21)19-10-8-18(26)9-11-19/h8-11,15,17H,5-7,12-14,16H2,1-4H3,(H,27,31)/t17-/m1/s1
InChIKeyYVJVMIYJRWSHCM-QGZVFWFLSA-N
XLogP3.83
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 3330447
ethyl (3R)-1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 30887295
ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822364
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylcyclohexanecarboxamide
CID 1067325
ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993801
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55673836

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate (CID 92518145) is ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate?
The InChIKey is YVJVMIYJRWSHCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-5-34-24(33)17-7-6-14-29(16-17)23(32)13-12-22(31)27-21-15-20(25(2,3)4)28-30(21)19-10-8-18(26)9-11-19/h8-11,15,17H,5-7,12-14,16H2,1-4H3,(H,27,31)/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 92518145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).