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

C24H21ClFN5O5 — CID 87529087

IUPAC(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)C1)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClFN5O5/c25-15-4-9-20(27-11-15)28-21(32)14-29-12-18(19(13-29)24(35)36)23(34)31(26)17-7-5-16(6-8-17)30-10-2-1-3-22(30)33/h1-11,18-19H,12-14H2,(H,35,36)(H,27,28,32)/t18-,19-/m0/s1
InChIKeyUOMCYLFJNFPHLB-OALUTQOASA-N
MW513.91 g/mol
LogP2.37
Rot. Bonds7

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

(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 87529087) has the molecular formula C24H21ClFN5O5 and a molecular weight of 513.91 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID87529087
Molecular FormulaC24H21ClFN5O5
Molecular Weight513.91 g/mol
Exact Mass513.12
IUPAC Name(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)C1)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClFN5O5/c25-15-4-9-20(27-11-15)28-21(32)14-29-12-18(19(13-29)24(35)36)23(34)31(26)17-7-5-16(6-8-17)30-10-2-1-3-22(30)33/h1-11,18-19H,12-14H2,(H,35,36)(H,27,28,32)/t18-,19-/m0/s1
InChIKeyUOMCYLFJNFPHLB-OALUTQOASA-N
XLogP2.37
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.91
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 87529087) is (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(CN1C[C@H](C(=O)O)[C@@H](C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)C1)Nc1ccc(Cl)cn1.
What is the InChIKey of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UOMCYLFJNFPHLB-OALUTQOASA-N. The full InChI is InChI=1S/C24H21ClFN5O5/c25-15-4-9-20(27-11-15)28-21(32)14-29-12-18(19(13-29)24(35)36)23(34)31(26)17-7-5-16(6-8-17)30-10-2-1-3-22(30)33/h1-11,18-19H,12-14H2,(H,35,36)(H,27,28,32)/t18-,19-/m0/s1.
What are the key properties of (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 513.91 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87529087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).