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

C26H25ClFN5O5 — CID 58748285

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

ethyl (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 58748285) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 g/mol. Its IUPAC name is ethyl (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: ethyl (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: 58748285
• Molecular Formula: C26H25ClFN5O5
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.15
• IUPAC Name: ethyl (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: CCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
• InChI: InChI=1S/C26H25ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-12,18-19H,2,13-15H2,1H3,(H,30,36)(H,29,31,34)/t18-,19-/m0/s1
• InChIKey: VPFCIRAYZVXCAO-OALUTQOASA-N
• XLogP: 2.71
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 58748285) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.

What is the InChIKey of ethyl (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 VPFCIRAYZVXCAO-OALUTQOASA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-2-38-26(37)19-14-32(15-23(34)31-22-9-6-16(27)12-29-22)13-18(19)25(36)30-21-8-7-17(11-20(21)28)33-10-4-3-5-24(33)35/h3-12,18-19H,2,13-15H2,1H3,(H,30,36)(H,29,31,34)/t18-,19-/m0/s1.

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

ethyl (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 541.97 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 58748285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).