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

C22H25FN6O3 — CID 90343347

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

1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 90343347) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• PubChem CID: 90343347
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
• SMILES: CC(OC(=O)N1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)C1CC1
• InChI: InChI=1S/C22H25FN6O3/c1-13(14-2-3-14)32-22(31)28-9-8-15(10-24)19(12-28)29-11-18(20(25)30)21(27-29)26-17-6-4-16(23)5-7-17/h4-7,11,13-15,19H,2-3,8-9,12H2,1H3,(H2,25,30)(H,26,27)/t13?,15-,19+/m1/s1
• InChIKey: FNOIAVWQTCNGPX-NRYXDWBNSA-N
• XLogP: 3.19
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (CID 90343347) is 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

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

The canonical SMILES for 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is CC(OC(=O)N1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)C1CC1.

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

The InChIKey is FNOIAVWQTCNGPX-NRYXDWBNSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-13(14-2-3-14)32-22(31)28-9-8-15(10-24)19(12-28)29-11-18(20(25)30)21(27-29)26-17-6-4-16(23)5-7-17/h4-7,11,13-15,19H,2-3,8-9,12H2,1H3,(H2,25,30)(H,26,27)/t13?,15-,19+/m1/s1.

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

1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).