N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide

C21H17F3N6O — CID 59199982

IUPACN-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H17F3N6O/c1-3-13-11-30(17-6-5-14(9-15(13)17)21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31)
InChIKeyUAAIDCJHLXICIU-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.16
Rot. Bonds4

About N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide

N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide (PubChem CID 59199982) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
PubChem CID59199982
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC NameN-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H17F3N6O/c1-3-13-11-30(17-6-5-14(9-15(13)17)21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31)
InChIKeyUAAIDCJHLXICIU-UHFFFAOYSA-N
XLogP4.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide 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-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide (CID 59199982) is N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide is CCc1cn(NC(=O)c2cnc(-c3ncccn3)nc2C)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
The InChIKey is UAAIDCJHLXICIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-3-13-11-30(17-6-5-14(9-15(13)17)21(22,23)24)29-20(31)16-10-27-19(28-12(16)2)18-25-7-4-8-26-18/h4-11H,3H2,1-2H3,(H,29,31).
What are the key properties of N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide?
N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-(trifluoromethyl)indol-1-yl]-4-methyl-2-pyrimidin-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 59199982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).