N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide

C21H23F3N6O3 — CID 58336579

IUPACN,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide
SMILESCONC(=O)c1c(Nc2cc(Nc3c(C)nn(C)c3C)ncc2C(F)(F)F)cccc1OC
InChIInChI=1S/C21H23F3N6O3/c1-11-19(12(2)30(3)28-11)27-17-9-15(13(10-25-17)21(22,23)24)26-14-7-6-8-16(32-4)18(14)20(31)29-33-5/h6-10H,1-5H3,(H,29,31)(H2,25,26,27)
InChIKeyAQXDJRPJVMFLQF-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.24
Rot. Bonds7

About N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide

N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide (PubChem CID 58336579) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide
PubChem CID58336579
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC NameN,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide
SMILESCONC(=O)c1c(Nc2cc(Nc3c(C)nn(C)c3C)ncc2C(F)(F)F)cccc1OC
InChIInChI=1S/C21H23F3N6O3/c1-11-19(12(2)30(3)28-11)27-17-9-15(13(10-25-17)21(22,23)24)26-14-7-6-8-16(32-4)18(14)20(31)29-33-5/h6-10H,1-5H3,(H,29,31)(H2,25,26,27)
InChIKeyAQXDJRPJVMFLQF-UHFFFAOYSA-N
XLogP4.24
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.24
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 N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide?
The IUPAC name of N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide (CID 58336579) is N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide?
The canonical SMILES for N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide is CONC(=O)c1c(Nc2cc(Nc3c(C)nn(C)c3C)ncc2C(F)(F)F)cccc1OC.
What is the InChIKey of N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide?
The InChIKey is AQXDJRPJVMFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-11-19(12(2)30(3)28-11)27-17-9-15(13(10-25-17)21(22,23)24)26-14-7-6-8-16(32-4)18(14)20(31)29-33-5/h6-10H,1-5H3,(H,29,31)(H2,25,26,27).
What are the key properties of N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide?
N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide has a molecular weight of 464.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethoxy-6-[[5-(trifluoromethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)amino]-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 58336579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).