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

C27H28ClF3N3O3P — CID 167020170

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea
SMILESCCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2O)c(F)c1F
InChIInChI=1S/C27H28ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21,26,35H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-,26?/m1/s1
InChIKeyKOIFGUANTQBQHL-OSMGYRLQSA-N
MW565.96 g/mol
LogP6.17
Rot. Bonds7

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea (PubChem CID 167020170) has the molecular formula C27H28ClF3N3O3P and a molecular weight of 565.96 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea
PubChem CID167020170
Molecular FormulaC27H28ClF3N3O3P
Molecular Weight565.96 g/mol
Exact Mass565.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea
SMILESCCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2O)c(F)c1F
InChIInChI=1S/C27H28ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21,26,35H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-,26?/m1/s1
InChIKeyKOIFGUANTQBQHL-OSMGYRLQSA-N
XLogP6.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.96
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
CID 167020190
1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
CID 167019833
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
CID 147229229
1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea
CID 139474530
(3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]piperidin-2-one
CID 167622903
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454960
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454970
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493606
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 139454863
N-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-2,2-dimethylbutyl]-N-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]formamide
CID 166883450
1-[(3R)-1-[2,3-dichloro-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454972
(2R)-N-(4-chloro-2-fluorophenyl)-2-(2,3-dihydroindol-1-yl)propanamide
CID 9432138

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea (CID 167020170) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea is CCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea?
The InChIKey is KOIFGUANTQBQHL-OSMGYRLQSA-N. The full InChI is InChI=1S/C27H28ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21,26,35H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-,26?/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea has a molecular weight of 565.96 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxypyrrolidin-3-yl]urea is sourced from PubChem (CID 167020170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).