2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

C24H23F4N5O — CID 118869356

IUPAC2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(C(F)(F)F)c3)C3CC3)c2F)cc1
InChIInChI=1S/C24H23F4N5O/c25-21-22(30-12-16-6-4-15(5-7-16)11-20(29)34)31-14-32-23(21)33(19-8-9-19)13-17-2-1-3-18(10-17)24(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H2,29,34)(H,30,31,32)
InChIKeyCQIOGDOUCPHYDK-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.44
Rot. Bonds9

About 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 118869356) has the molecular formula C24H23F4N5O and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID118869356
Molecular FormulaC24H23F4N5O
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC Name2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(C(F)(F)F)c3)C3CC3)c2F)cc1
InChIInChI=1S/C24H23F4N5O/c25-21-22(30-12-16-6-4-15(5-7-16)11-20(29)34)31-14-32-23(21)33(19-8-9-19)13-17-2-1-3-18(10-17)24(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H2,29,34)(H,30,31,32)
InChIKeyCQIOGDOUCPHYDK-UHFFFAOYSA-N
XLogP4.44
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]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 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 118869356) is 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is NC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(C(F)(F)F)c3)C3CC3)c2F)cc1.
What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is CQIOGDOUCPHYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O/c25-21-22(30-12-16-6-4-15(5-7-16)11-20(29)34)31-14-32-23(21)33(19-8-9-19)13-17-2-1-3-18(10-17)24(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H2,29,34)(H,30,31,32).
What are the key properties of 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 473.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 118869356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).