(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

C24H20ClFN5O5- — CID 58748270

About (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 58748270) has the molecular formula C24H20ClFN5O5- and a molecular weight of 512.91 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
• PubChem CID: 58748270
• Molecular Formula: C24H20ClFN5O5-
• Molecular Weight: 512.91 g/mol
• Exact Mass: 512.11
• IUPAC Name: (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
• SMILES: O=C(CN1C[C@H](C(=O)[O-])[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C24H21ClFN5O5/c25-14-4-7-20(27-10-14)29-21(32)13-30-11-16(17(12-30)24(35)36)23(34)28-19-6-5-15(9-18(19)26)31-8-2-1-3-22(31)33/h1-10,16-17H,11-13H2,(H,28,34)(H,35,36)(H,27,29,32)/p-1/t16-,17-/m0/s1
• InChIKey: ZKVXZIZOHRWDOR-IRXDYDNUSA-M
• XLogP: 0.90
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.91
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?

The IUPAC name of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (CID 58748270) is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is O=C(CN1C[C@H](C(=O)[O-])[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1)Nc1ccc(Cl)cn1.

What is the InChIKey of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?

The InChIKey is ZKVXZIZOHRWDOR-IRXDYDNUSA-M. The full InChI is InChI=1S/C24H21ClFN5O5/c25-14-4-7-20(27-10-14)29-21(32)13-30-11-16(17(12-30)24(35)36)23(34)28-19-6-5-15(9-18(19)26)31-8-2-1-3-22(31)33/h1-10,16-17H,11-13H2,(H,28,34)(H,35,36)(H,27,29,32)/p-1/t16-,17-/m0/s1.

What are the key properties of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?

(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 512.91 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 58748270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).