2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide

C20H21F3N6O3 — CID 56951550

IUPAC2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide
SMILESCONC(=O)c1c(Nc2cc(Nc3cc(C)nn3C)ncc2C(F)(F)F)cccc1OC
InChIInChI=1S/C20H21F3N6O3/c1-11-8-17(29(2)27-11)26-16-9-14(12(10-24-16)20(21,22)23)25-13-6-5-7-15(31-3)18(13)19(30)28-32-4/h5-10H,1-4H3,(H,28,30)(H2,24,25,26)
InChIKeyOVJDTHGEQBQQSF-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.93
Rot. Bonds7

About 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide

2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide (PubChem CID 56951550) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide.

Molecular Properties

Compound Name2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide
PubChem CID56951550
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide
SMILESCONC(=O)c1c(Nc2cc(Nc3cc(C)nn3C)ncc2C(F)(F)F)cccc1OC
InChIInChI=1S/C20H21F3N6O3/c1-11-8-17(29(2)27-11)26-16-9-14(12(10-24-16)20(21,22)23)25-13-6-5-7-15(31-3)18(13)19(30)28-32-4/h5-10H,1-4H3,(H,28,30)(H2,24,25,26)
InChIKeyOVJDTHGEQBQQSF-UHFFFAOYSA-N
XLogP3.93
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide?
The IUPAC name of 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide (CID 56951550) is 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide.
What is the SMILES notation for 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide?
The canonical SMILES for 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide is CONC(=O)c1c(Nc2cc(Nc3cc(C)nn3C)ncc2C(F)(F)F)cccc1OC.
What is the InChIKey of 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide?
The InChIKey is OVJDTHGEQBQQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-8-17(29(2)27-11)26-16-9-14(12(10-24-16)20(21,22)23)25-13-6-5-7-15(31-3)18(13)19(30)28-32-4/h5-10H,1-4H3,(H,28,30)(H2,24,25,26).
What are the key properties of 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide?
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide has a molecular weight of 450.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N,6-dimethoxybenzamide is sourced from PubChem (CID 56951550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).