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

C26H25ClFN5O5 — CID 87529085

IUPACethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)N(F)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C26H25ClFN5O5/c1-2-38-26(37)21-15-31(16-23(34)30-22-11-6-17(27)13-29-22)14-20(21)25(36)33(28)19-9-7-18(8-10-19)32-12-4-3-5-24(32)35/h3-13,20-21H,2,14-16H2,1H3,(H,29,30,34)/t20-,21-/m0/s1
InChIKeyURBJFQVCXYRQNT-SFTDATJTSA-N
MW541.97 g/mol
LogP2.85
Rot. Bonds8

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

ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 87529085) 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-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID87529085
Molecular FormulaC26H25ClFN5O5
Molecular Weight541.97 g/mol
Exact Mass541.15
IUPAC Nameethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(Cl)cn2)C[C@@H]1C(=O)N(F)c1ccc(-n2ccccc2=O)cc1
InChIInChI=1S/C26H25ClFN5O5/c1-2-38-26(37)21-15-31(16-23(34)30-22-11-6-17(27)13-29-22)14-20(21)25(36)33(28)19-9-7-18(8-10-19)32-12-4-3-5-24(32)35/h3-13,20-21H,2,14-16H2,1H3,(H,29,30,34)/t20-,21-/m0/s1
InChIKeyURBJFQVCXYRQNT-SFTDATJTSA-N
XLogP2.85
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.97
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[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-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (CID 87529085) is ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[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-[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-[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)N(F)c1ccc(-n2ccccc2=O)cc1.
What is the InChIKey of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is URBJFQVCXYRQNT-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c1-2-38-26(37)21-15-31(16-23(34)30-22-11-6-17(27)13-29-22)14-20(21)25(36)33(28)19-9-7-18(8-10-19)32-12-4-3-5-24(32)35/h3-13,20-21H,2,14-16H2,1H3,(H,29,30,34)/t20-,21-/m0/s1.
What are the key properties of ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 541.97 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 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-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87529085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).