1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

C24H16ClF3N4O2 — CID 139454953

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESN#Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H16ClF3N4O2/c25-14-5-7-18(17(26)11-14)30-24(34)31-19-9-10-32(23(19)33)20-8-6-16(21(27)22(20)28)15-4-2-1-3-13(15)12-29/h1-8,11,19H,9-10H2,(H2,30,31,34)/t19-/m1/s1
InChIKeyDUUQWVXMKBMMKS-LJQANCHMSA-N
MW484.87 g/mol
LogP5.22
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454953) has the molecular formula C24H16ClF3N4O2 and a molecular weight of 484.87 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454953
Molecular FormulaC24H16ClF3N4O2
Molecular Weight484.87 g/mol
Exact Mass484.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESN#Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H16ClF3N4O2/c25-14-5-7-18(17(26)11-14)30-24(34)31-19-9-10-32(23(19)33)20-8-6-16(21(27)22(20)28)15-4-2-1-3-13(15)12-29/h1-8,11,19H,9-10H2,(H2,30,31,34)/t19-/m1/s1
InChIKeyDUUQWVXMKBMMKS-LJQANCHMSA-N
XLogP5.22
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10676431, Example 25
CID 139450967
US10676431, Example 5
CID 139454874
US10676431, Example 132
CID 139454913
US10676431, Example 70
CID 139454921
US10676431, Example 101
CID 139454937
N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
CID 10166038
(R)-N2-(4-Chlorobenzyl)-N1-(4-cyanophenyl)-N2-methylpyrrolidine-1,2-dicarboxamide
CID 25233581
US10676431, Example 21
CID 139454944
US10676431, Example 58
CID 139454950
US10676431, Example 75
CID 139455091
(s)-3-(4-cyanophenyl)-N-[[1-(3-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-[3-(4-fluorophenyl)ureido]propanamide
CID 145958736
US10717708, Example 78
CID 129226986

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454953) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is N#Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DUUQWVXMKBMMKS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H16ClF3N4O2/c25-14-5-7-18(17(26)11-14)30-24(34)31-19-9-10-32(23(19)33)20-8-6-16(21(27)22(20)28)15-4-2-1-3-13(15)12-29/h1-8,11,19H,9-10H2,(H2,30,31,34)/t19-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 484.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-cyanophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).