2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

C22H27FN6O3 — CID 90343418

About 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 90343418) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• PubChem CID: 90343418
• Molecular Formula: C22H27FN6O3
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• SMILES: CC(C)(C)COC(=O)N1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C22H27FN6O3/c1-22(2,3)13-32-21(31)28-9-8-14(10-24)18(12-28)29-11-17(19(25)30)20(27-29)26-16-6-4-15(23)5-7-16/h4-7,11,14,18H,8-9,12-13H2,1-3H3,(H2,25,30)(H,26,27)/t14-,18+/m1/s1
• InChIKey: ZZIMGPKMXDWMBW-KDOFPFPSSA-N
• XLogP: 3.43
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The IUPAC name of 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (CID 90343418) is 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is CC(C)(C)COC(=O)N1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1.

What is the InChIKey of 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

The InChIKey is ZZIMGPKMXDWMBW-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-22(2,3)13-32-21(31)28-9-8-14(10-24)18(12-28)29-11-17(19(25)30)20(27-29)26-16-6-4-15(23)5-7-16/h4-7,11,14,18H,8-9,12-13H2,1-3H3,(H2,25,30)(H,26,27)/t14-,18+/m1/s1.

What are the key properties of 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?

2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).