2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide

C20H21F3N6O — CID 91148054

IUPAC2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide
SMILESCCc1ccc(C(N)=O)c(Nc2cc(Nc3cn(C)nc3C)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O/c1-4-12-5-6-13(19(24)30)15(7-12)26-16-8-18(25-9-14(16)20(21,22)23)27-17-10-29(3)28-11(17)2/h5-10H,4H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyPJVSOMCGCGNGRR-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.29
Rot. Bonds6

About 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide

2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide (PubChem CID 91148054) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide.

Molecular Properties

Compound Name2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide
PubChem CID91148054
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide
SMILESCCc1ccc(C(N)=O)c(Nc2cc(Nc3cn(C)nc3C)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O/c1-4-12-5-6-13(19(24)30)15(7-12)26-16-8-18(25-9-14(16)20(21,22)23)27-17-10-29(3)28-11(17)2/h5-10H,4H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyPJVSOMCGCGNGRR-UHFFFAOYSA-N
XLogP4.29
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide 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-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide?
The IUPAC name of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide (CID 91148054) is 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide.
What is the SMILES notation for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide?
The canonical SMILES for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide is CCc1ccc(C(N)=O)c(Nc2cc(Nc3cn(C)nc3C)ncc2C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide?
The InChIKey is PJVSOMCGCGNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-4-12-5-6-13(19(24)30)15(7-12)26-16-8-18(25-9-14(16)20(21,22)23)27-17-10-29(3)28-11(17)2/h5-10H,4H2,1-3H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide?
2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide has a molecular weight of 418.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-ethylbenzamide is sourced from PubChem (CID 91148054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).