2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

C26H30F3N7O2 — CID 73295293

IUPAC2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1
InChIInChI=1S/C26H30F3N7O2/c1-16(24(30)38)21-6-4-3-5-18(21)7-8-23-22(26(27,28)29)14-31-25(34-23)33-19-13-32-36(15-19)20-9-11-35(12-10-20)17(2)37/h3-6,13-16,20H,7-12H2,1-2H3,(H2,30,38)(H,31,33,34)
InChIKeyLOCJSNMNHUBLPB-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 73295293) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID73295293
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1
InChIInChI=1S/C26H30F3N7O2/c1-16(24(30)38)21-6-4-3-5-18(21)7-8-23-22(26(27,28)29)14-31-25(34-23)33-19-13-32-36(15-19)20-9-11-35(12-10-20)17(2)37/h3-6,13-16,20H,7-12H2,1-2H3,(H2,30,38)(H,31,33,34)
InChIKeyLOCJSNMNHUBLPB-UHFFFAOYSA-N
XLogP3.99
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide 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-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 73295293) is 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is CC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C(C)C(N)=O)n3)cn2)CC1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is LOCJSNMNHUBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-16(24(30)38)21-6-4-3-5-18(21)7-8-23-22(26(27,28)29)14-31-25(34-23)33-19-13-32-36(15-19)20-9-11-35(12-10-20)17(2)37/h3-6,13-16,20H,7-12H2,1-2H3,(H2,30,38)(H,31,33,34).
What are the key properties of 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 529.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 73295293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).