1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea

C22H16ClF3N4O2 — CID 139454857

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CCN(c2ccc(-c3cccnc3F)c(F)c2F)C1=O
InChIInChI=1S/C22H16ClF3N4O2/c23-12-3-5-13(6-4-12)28-22(32)29-16-9-11-30(21(16)31)17-8-7-14(18(24)19(17)25)15-2-1-10-27-20(15)26/h1-8,10,16H,9,11H2,(H2,28,29,32)/t16-/m1/s1
InChIKeyMRQZPIWYLPGTBL-MRXNPFEDSA-N
MW460.84 g/mol
LogP4.75
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454857) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454857
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)N[C@@H]1CCN(c2ccc(-c3cccnc3F)c(F)c2F)C1=O
InChIInChI=1S/C22H16ClF3N4O2/c23-12-3-5-13(6-4-12)28-22(32)29-16-9-11-30(21(16)31)17-8-7-14(18(24)19(17)25)15-2-1-10-27-20(15)26/h1-8,10,16H,9,11H2,(H2,28,29,32)/t16-/m1/s1
InChIKeyMRQZPIWYLPGTBL-MRXNPFEDSA-N
XLogP4.75
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454857) is 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCN(c2ccc(-c3cccnc3F)c(F)c2F)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is MRQZPIWYLPGTBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c23-12-3-5-13(6-4-12)28-22(32)29-16-9-11-30(21(16)31)17-8-7-14(18(24)19(17)25)15-2-1-10-27-20(15)26/h1-8,10,16H,9,11H2,(H2,28,29,32)/t16-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 460.84 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).