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

C26H27FN6O3 — CID 71535702

IUPACbenzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESN#CC[C@@H](C1CCN(C(=O)OCc2ccccc2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C26H27FN6O3/c27-20-6-8-21(9-7-20)30-25-22(24(29)34)16-33(31-25)23(10-13-28)19-11-14-32(15-12-19)26(35)36-17-18-4-2-1-3-5-18/h1-9,16,19,23H,10-12,14-15,17H2,(H2,29,34)(H,30,31)/t23-/m0/s1
InChIKeyKJEYKBHMDGBMNP-QHCPKHFHSA-N
MW490.54 g/mol
LogP4.37
Rot. Bonds8

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

benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (PubChem CID 71535702) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
PubChem CID71535702
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Namebenzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESN#CC[C@@H](C1CCN(C(=O)OCc2ccccc2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C26H27FN6O3/c27-20-6-8-21(9-7-20)30-25-22(24(29)34)16-33(31-25)23(10-13-28)19-11-14-32(15-12-19)26(35)36-17-18-4-2-1-3-5-18/h1-9,16,19,23H,10-12,14-15,17H2,(H2,29,34)(H,30,31)/t23-/m0/s1
InChIKeyKJEYKBHMDGBMNP-QHCPKHFHSA-N
XLogP4.37
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (CID 71535702) is benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is N#CC[C@@H](C1CCN(C(=O)OCc2ccccc2)CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The InChIKey is KJEYKBHMDGBMNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN6O3/c27-20-6-8-21(9-7-20)30-25-22(24(29)34)16-33(31-25)23(10-13-28)19-11-14-32(15-12-19)26(35)36-17-18-4-2-1-3-5-18/h1-9,16,19,23H,10-12,14-15,17H2,(H2,29,34)(H,30,31)/t23-/m0/s1.
What are the key properties of benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71535702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).