1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea

C25H25ClF2N5O3P — CID 139455053

IUPAC1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1
InChIInChI=1S/C25H25ClF2N5O3P/c1-25(2)13-33(23(34)22(25)32-24(35)31-19-12-29-18(26)11-30-19)16-10-9-15(20(27)21(16)28)14-7-5-6-8-17(14)37(3,4)36/h5-12,22H,13H2,1-4H3,(H2,30,31,32,35)/t22-/m0/s1
InChIKeyOTLMDKSLNKNQJK-QFIPXVFZSA-N
MW547.93 g/mol
LogP4.89
Rot. Bonds5

About 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea

1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 139455053) has the molecular formula C25H25ClF2N5O3P and a molecular weight of 547.93 g/mol. Its IUPAC name is 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
PubChem CID139455053
Molecular FormulaC25H25ClF2N5O3P
Molecular Weight547.93 g/mol
Exact Mass547.14
IUPAC Name1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1
InChIInChI=1S/C25H25ClF2N5O3P/c1-25(2)13-33(23(34)22(25)32-24(35)31-19-12-29-18(26)11-30-19)16-10-9-15(20(27)21(16)28)14-7-5-6-8-17(14)37(3,4)36/h5-12,22H,13H2,1-4H3,(H2,30,31,32,35)/t22-/m0/s1
InChIKeyOTLMDKSLNKNQJK-QFIPXVFZSA-N
XLogP4.89
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.93
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea (CID 139455053) is 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea is CC1(C)CN(c2ccc(-c3ccccc3P(C)(C)=O)c(F)c2F)C(=O)[C@@H]1NC(=O)Nc1cnc(Cl)cn1.
What is the InChIKey of 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is OTLMDKSLNKNQJK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25ClF2N5O3P/c1-25(2)13-33(23(34)22(25)32-24(35)31-19-12-29-18(26)11-30-19)16-10-9-15(20(27)21(16)28)14-7-5-6-8-17(14)37(3,4)36/h5-12,22H,13H2,1-4H3,(H2,30,31,32,35)/t22-/m0/s1.
What are the key properties of 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea?
1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 547.93 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrazin-2-yl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139455053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).