1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea

C25H23ClF2N4O2 — CID 139454853

IUPAC1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea
SMILESCC(N)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)c1
InChIInChI=1S/C25H23ClF2N4O2/c1-14(29)15-3-2-4-16(13-15)19-9-10-21(23(28)22(19)27)32-12-11-20(24(32)33)31-25(34)30-18-7-5-17(26)6-8-18/h2-10,13-14,20H,11-12,29H2,1H3,(H2,30,31,34)/t14?,20-/m1/s1
InChIKeyBWZHJIDEGQMYEJ-YBMSBYLISA-N
MW484.93 g/mol
LogP5.23
Rot. Bonds5

About 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea

1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea (PubChem CID 139454853) has the molecular formula C25H23ClF2N4O2 and a molecular weight of 484.93 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea
PubChem CID139454853
Molecular FormulaC25H23ClF2N4O2
Molecular Weight484.93 g/mol
Exact Mass484.15
IUPAC Name1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea
SMILESCC(N)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)c1
InChIInChI=1S/C25H23ClF2N4O2/c1-14(29)15-3-2-4-16(13-15)19-9-10-21(23(28)22(19)27)32-12-11-20(24(32)33)31-25(34)30-18-7-5-17(26)6-8-18/h2-10,13-14,20H,11-12,29H2,1H3,(H2,30,31,34)/t14?,20-/m1/s1
InChIKeyBWZHJIDEGQMYEJ-YBMSBYLISA-N
XLogP5.23
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea (CID 139454853) is 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea is CC(N)c1cccc(-c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)c1.
What is the InChIKey of 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea?
The InChIKey is BWZHJIDEGQMYEJ-YBMSBYLISA-N. The full InChI is InChI=1S/C25H23ClF2N4O2/c1-14(29)15-3-2-4-16(13-15)19-9-10-21(23(28)22(19)27)32-12-11-20(24(32)33)31-25(34)30-18-7-5-17(26)6-8-18/h2-10,13-14,20H,11-12,29H2,1H3,(H2,30,31,34)/t14?,20-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea?
1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea has a molecular weight of 484.93 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[3-(1-aminoethyl)phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 139454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).