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

C23H29FN6O3 — CID 71537074

IUPACtert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)29-12-9-15(10-13-29)19(8-11-25)30-14-18(20(26)31)21(28-30)27-17-6-4-16(24)5-7-17/h4-7,14-15,19H,8-10,12-13H2,1-3H3,(H2,26,31)(H,27,28)
InChIKeyMZKJVJXRAOKEPF-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.97
Rot. Bonds6

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

tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (PubChem CID 71537074) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
PubChem CID71537074
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Nametert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)29-12-9-15(10-13-29)19(8-11-25)30-14-18(20(26)31)21(28-30)27-17-6-4-16(24)5-7-17/h4-7,14-15,19H,8-10,12-13H2,1-3H3,(H2,26,31)(H,27,28)
InChIKeyMZKJVJXRAOKEPF-UHFFFAOYSA-N
XLogP3.97
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
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
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
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
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (CID 71537074) is tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The InChIKey is MZKJVJXRAOKEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)29-12-9-15(10-13-29)19(8-11-25)30-14-18(20(26)31)21(28-30)27-17-6-4-16(24)5-7-17/h4-7,14-15,19H,8-10,12-13H2,1-3H3,(H2,26,31)(H,27,28).
What are the key properties of tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).