cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate

C23H27FN6O3 — CID 89461781

IUPACcyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESN#CCC(C1CCN(C(=O)OC2CCC2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O3/c24-16-4-6-17(7-5-16)27-22-19(21(26)31)14-30(28-22)20(8-11-25)15-9-12-29(13-10-15)23(32)33-18-2-1-3-18/h4-7,14-15,18,20H,1-3,8-10,12-13H2,(H2,26,31)(H,27,28)
InChIKeyIGYPOOPDVOMWEE-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.72
Rot. Bonds7

About cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate

cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (PubChem CID 89461781) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
PubChem CID89461781
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Namecyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESN#CCC(C1CCN(C(=O)OC2CCC2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O3/c24-16-4-6-17(7-5-16)27-22-19(21(26)31)14-30(28-22)20(8-11-25)15-9-12-29(13-10-15)23(32)33-18-2-1-3-18/h4-7,14-15,18,20H,1-3,8-10,12-13H2,(H2,26,31)(H,27,28)
InChIKeyIGYPOOPDVOMWEE-UHFFFAOYSA-N
XLogP3.72
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 140650157
4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-ethylpiperidine-1-carboxylic acid
CID 122505386
4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 122505398
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The IUPAC name of cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (CID 89461781) is cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The canonical SMILES for cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is N#CCC(C1CCN(C(=O)OC2CCC2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The InChIKey is IGYPOOPDVOMWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c24-16-4-6-17(7-5-16)27-22-19(21(26)31)14-30(28-22)20(8-11-25)15-9-12-29(13-10-15)23(32)33-18-2-1-3-18/h4-7,14-15,18,20H,1-3,8-10,12-13H2,(H2,26,31)(H,27,28).
What are the key properties of cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89461781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).