benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

C24H23FN6O3 — CID 90343489

IUPACbenzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-18-6-8-19(9-7-18)28-23-20(22(27)32)14-31(29-23)21-10-11-30(13-17(21)12-26)24(33)34-15-16-4-2-1-3-5-16/h1-9,14,17,21H,10-11,13,15H2,(H2,27,32)(H,28,29)/t17-,21+/m1/s1
InChIKeyJLMVXQXJFDUZCZ-UTKZUKDTSA-N
MW462.49 g/mol
LogP3.59
Rot. Bonds6

About benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 90343489) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID90343489
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Namebenzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-18-6-8-19(9-7-18)28-23-20(22(27)32)14-31(29-23)21-10-11-30(13-17(21)12-26)24(33)34-15-16-4-2-1-3-5-16/h1-9,14,17,21H,10-11,13,15H2,(H2,27,32)(H,28,29)/t17-,21+/m1/s1
InChIKeyJLMVXQXJFDUZCZ-UTKZUKDTSA-N
XLogP3.59
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (CID 90343489) is benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is JLMVXQXJFDUZCZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-18-6-8-19(9-7-18)28-23-20(22(27)32)14-31(29-23)21-10-11-30(13-17(21)12-26)24(33)34-15-16-4-2-1-3-5-16/h1-9,14,17,21H,10-11,13,15H2,(H2,27,32)(H,28,29)/t17-,21+/m1/s1.
What are the key properties of benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 462.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).