(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid

C23H28FN7O4 — CID 90344001

About (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid

(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid (PubChem CID 90344001) has the molecular formula C23H28FN7O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid
• PubChem CID: 90344001
• Molecular Formula: C23H28FN7O4
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.22
• IUPAC Name: (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid
• SMILES: N#C[C@H]1CCN(C(=O)O)C(CCN2CCOCC2)[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
• InChI: InChI=1S/C23H28FN7O4/c24-16-1-3-17(4-2-16)27-22-18(21(26)32)14-31(28-22)20-15(13-25)5-8-30(23(33)34)19(20)6-7-29-9-11-35-12-10-29/h1-4,14-15,19-20H,5-12H2,(H2,26,32)(H,27,28)(H,33,34)/t15-,19?,20-/m1/s1
• InChIKey: MRBZKHFTPZIXAQ-CSKFVBRQSA-N
• XLogP: 2.02
• TPSA: 149.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid?

The IUPAC name of (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid (CID 90344001) is (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid?

The canonical SMILES for (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid is N#C[C@H]1CCN(C(=O)O)C(CCN2CCOCC2)[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.

What is the InChIKey of (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid?

The InChIKey is MRBZKHFTPZIXAQ-CSKFVBRQSA-N. The full InChI is InChI=1S/C23H28FN7O4/c24-16-1-3-17(4-2-16)27-22-18(21(26)32)14-31(28-22)20-15(13-25)5-8-30(23(33)34)19(20)6-7-29-9-11-35-12-10-29/h1-4,14-15,19-20H,5-12H2,(H2,26,32)(H,27,28)(H,33,34)/t15-,19?,20-/m1/s1.

What are the key properties of (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid?

(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid has a molecular weight of 485.52 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90344001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).