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

C26H25ClF3N4O3P — CID 139454967

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1(C)CN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C26H25ClF3N4O3P/c1-26(2)13-34(24(35)22(26)33-25(36)32-18-9-7-14(27)12-17(18)28)19-10-8-15(20(29)21(19)30)16-6-5-11-31-23(16)38(3,4)37/h5-12,22H,13H2,1-4H3,(H2,32,33,36)/t22-/m0/s1
InChIKeyJOOVJTBMQARIMY-QFIPXVFZSA-N
MW564.93 g/mol
LogP5.63
Rot. Bonds5

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454967) has the molecular formula C26H25ClF3N4O3P and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
PubChem CID139454967
Molecular FormulaC26H25ClF3N4O3P
Molecular Weight564.93 g/mol
Exact Mass564.13
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1(C)CN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C26H25ClF3N4O3P/c1-26(2)13-34(24(35)22(26)33-25(36)32-18-9-7-14(27)12-17(18)28)19-10-8-15(20(29)21(19)30)16-6-5-11-31-23(16)38(3,4)37/h5-12,22H,13H2,1-4H3,(H2,32,33,36)/t22-/m0/s1
InChIKeyJOOVJTBMQARIMY-QFIPXVFZSA-N
XLogP5.63
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 55.63
H-Bond Donors ≤ 52
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-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea with MolForge

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Related Compounds

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CID 139455053
US10676431, Example 73
CID 139450973
US10676431, Example 120
CID 139454873
US10676431, Example 121
CID 139454879
LON-WEI-babf2c61-1
CID 154856949
2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylidene-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide
CID 2981167
N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-(pyridin-2-ylmethyl)imidazolidine-4-carboxamide
CID 25096470
5-[3-[(3S)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437815
US10676431, Example 23
CID 139454852
US10676431, Example 19
CID 139454857
US10676431, Example 49
CID 139454894
US10676431, Example 56
CID 139454895

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea (CID 139454967) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea is CC1(C)CN(c2ccc(-c3cccnc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is JOOVJTBMQARIMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25ClF3N4O3P/c1-26(2)13-34(24(35)22(26)33-25(36)32-18-9-7-14(27)12-17(18)28)19-10-8-15(20(29)21(19)30)16-6-5-11-31-23(16)38(3,4)37/h5-12,22H,13H2,1-4H3,(H2,32,33,36)/t22-/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 564.93 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 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-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).