(2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C28H29FN6O4S — CID 54587745

About (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54587745) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• PubChem CID: 54587745
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• SMILES: C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C28H29FN6O4S/c1-17(18-9-11-19(12-10-18)35-15-5-13-30-35)31-26(38)24(36)25(37)27(39)34-14-4-8-23(34)22-16-40-28(33-22)32-21-7-3-2-6-20(21)29/h2-3,5-7,9-13,15-17,23-25,36-37H,4,8,14H2,1H3,(H,31,38)(H,32,33)/t17-,23-,24-,25-/m1/s1
• InChIKey: QRDIQZQQVWIMMN-LRGWBYFTSA-N
• XLogP: 3.47
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The IUPAC name of (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54587745) is (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

What is the SMILES notation for (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The canonical SMILES for (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(-n2cccn2)cc1.

What is the InChIKey of (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The InChIKey is QRDIQZQQVWIMMN-LRGWBYFTSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-17(18-9-11-19(12-10-18)35-15-5-13-30-35)31-26(38)24(36)25(37)27(39)34-14-4-8-23(34)22-16-40-28(33-22)32-21-7-3-2-6-20(21)29/h2-3,5-7,9-13,15-17,23-25,36-37H,4,8,14H2,1H3,(H,31,38)(H,32,33)/t17-,23-,24-,25-/m1/s1.

What are the key properties of (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

(2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 564.64 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2R)-2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54587745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).