N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

C35H35F4N7O2S — CID 23395773

IUPACN-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCN(C)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C35H35F4N7O2S/c1-43(2)14-15-45(20-25-6-13-31(40-17-25)27-7-9-29(10-8-27)35(37,38)39)32(47)22-46-21-28(16-26-18-41-44(3)19-26)33(48)42-34(46)49-23-24-4-11-30(36)12-5-24/h4-13,17-19,21H,14-16,20,22-23H2,1-3H3
InChIKeySQECREZOKWTEBH-UHFFFAOYSA-N
MW693.77 g/mol
LogP5.67
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (PubChem CID 23395773) has the molecular formula C35H35F4N7O2S and a molecular weight of 693.77 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
PubChem CID23395773
Molecular FormulaC35H35F4N7O2S
Molecular Weight693.77 g/mol
Exact Mass693.25
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCN(C)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C35H35F4N7O2S/c1-43(2)14-15-45(20-25-6-13-31(40-17-25)27-7-9-29(10-8-27)35(37,38)39)32(47)22-46-21-28(16-26-18-41-44(3)19-26)33(48)42-34(46)49-23-24-4-11-30(36)12-5-24/h4-13,17-19,21H,14-16,20,22-23H2,1-3H3
InChIKeySQECREZOKWTEBH-UHFFFAOYSA-N
XLogP5.67
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (CID 23395773) is N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is CN(C)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The InChIKey is SQECREZOKWTEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N7O2S/c1-43(2)14-15-45(20-25-6-13-31(40-17-25)27-7-9-29(10-8-27)35(37,38)39)32(47)22-46-21-28(16-26-18-41-44(3)19-26)33(48)42-34(46)49-23-24-4-11-30(36)12-5-24/h4-13,17-19,21H,14-16,20,22-23H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide has a molecular weight of 693.77 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 23395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).