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

C19H19F4N7O2 — CID 90127082

IUPAC2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide
SMILESCONC(=O)c1ccc(F)cc1N(N)c1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H19F4N7O2/c1-10-14(9-29(2)27-10)26-17-7-16(13(8-25-17)19(21,22)23)30(24)15-6-11(20)4-5-12(15)18(31)28-32-3/h4-9H,24H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyAPSPUPLXQOBAFZ-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.33
Rot. Bonds6

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

2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide (PubChem CID 90127082) has the molecular formula C19H19F4N7O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide.

Molecular Properties

Compound Name2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide
PubChem CID90127082
Molecular FormulaC19H19F4N7O2
Molecular Weight453.40 g/mol
Exact Mass453.15
IUPAC Name2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide
SMILESCONC(=O)c1ccc(F)cc1N(N)c1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H19F4N7O2/c1-10-14(9-29(2)27-10)26-17-7-16(13(8-25-17)19(21,22)23)30(24)15-6-11(20)4-5-12(15)18(31)28-32-3/h4-9H,24H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyAPSPUPLXQOBAFZ-UHFFFAOYSA-N
XLogP3.33
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide?
The IUPAC name of 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide (CID 90127082) is 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide.
What is the SMILES notation for 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide?
The canonical SMILES for 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide is CONC(=O)c1ccc(F)cc1N(N)c1cc(Nc2cn(C)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide?
The InChIKey is APSPUPLXQOBAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N7O2/c1-10-14(9-29(2)27-10)26-17-7-16(13(8-25-17)19(21,22)23)30(24)15-6-11(20)4-5-12(15)18(31)28-32-3/h4-9H,24H2,1-3H3,(H,25,26)(H,28,31).
What are the key properties of 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide?
2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide has a molecular weight of 453.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-4-fluoro-N-methoxybenzamide is sourced from PubChem (CID 90127082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).