1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C18H17F3N4O2 — CID 122583086

IUPAC1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCNc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1
InChIKeyYRRNUSWUBFQPED-LRDDRELGSA-N
MW378.35 g/mol
LogP2.55
Rot. Bonds4

About 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122583086) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122583086
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCNc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1
InChIKeyYRRNUSWUBFQPED-LRDDRELGSA-N
XLogP2.55
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea with MolForge

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Phenylalanine derived inhibitor, 9
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Phenylalanine derived inhibitor, 11
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122583086) is 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is CNc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is YRRNUSWUBFQPED-LRDDRELGSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-22-11-6-13(20)15(14(21)7-11)12-8-23-17(26)16(12)25-18(27)24-10-4-2-9(19)3-5-10/h2-7,12,16,22H,8H2,1H3,(H,23,26)(H2,24,25,27)/t12-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 378.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[2,6-difluoro-4-(methylamino)phenyl]-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122583086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).