2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide

C32H29F2N5O2S — CID 23395731

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H29F2N5O2S/c1-37(17-22-3-7-25(8-4-22)26-9-13-29(34)14-10-26)30(40)20-39-19-27(15-24-16-35-38(2)18-24)31(41)36-32(39)42-21-23-5-11-28(33)12-6-23/h3-14,16,18-19H,15,17,20-21H2,1-2H3
InChIKeyIAOZVNNGQQTNMM-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.46
Rot. Bonds10

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide (PubChem CID 23395731) has the molecular formula C32H29F2N5O2S and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
PubChem CID23395731
Molecular FormulaC32H29F2N5O2S
Molecular Weight585.68 g/mol
Exact Mass585.20
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H29F2N5O2S/c1-37(17-22-3-7-25(8-4-22)26-9-13-29(34)14-10-26)30(40)20-39-19-27(15-24-16-35-38(2)18-24)31(41)36-32(39)42-21-23-5-11-28(33)12-6-23/h3-14,16,18-19H,15,17,20-21H2,1-2H3
InChIKeyIAOZVNNGQQTNMM-UHFFFAOYSA-N
XLogP5.46
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide (CID 23395731) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide?
The InChIKey is IAOZVNNGQQTNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2S/c1-37(17-22-3-7-25(8-4-22)26-9-13-29(34)14-10-26)30(40)20-39-19-27(15-24-16-35-38(2)18-24)31(41)36-32(39)42-21-23-5-11-28(33)12-6-23/h3-14,16,18-19H,15,17,20-21H2,1-2H3.
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide has a molecular weight of 585.68 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 23395731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).