5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C21H12F3N7O2 — CID 59354164

IUPAC5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILES[C-]#[N+]c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C21H12F3N7O2/c1-25-14-3-2-4-15(8-14)28-20-27-11-16(12-7-13(19(32)33)10-26-9-12)18(29-20)31-6-5-17(30-31)21(22,23)24/h2-11H,(H,32,33)(H,27,28,29)
InChIKeyRXCBOTFLHFASCQ-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.74
Rot. Bonds5

About 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354164) has the molecular formula C21H12F3N7O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354164
Molecular FormulaC21H12F3N7O2
Molecular Weight451.37 g/mol
Exact Mass451.10
IUPAC Name5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILES[C-]#[N+]c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C21H12F3N7O2/c1-25-14-3-2-4-15(8-14)28-20-27-11-16(12-7-13(19(32)33)10-26-9-12)18(29-20)31-6-5-17(30-31)21(22,23)24/h2-11H,(H,32,33)(H,27,28,29)
InChIKeyRXCBOTFLHFASCQ-UHFFFAOYSA-N
XLogP4.74
TPSA110.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354164) is 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is [C-]#[N+]c1cccc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is RXCBOTFLHFASCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N7O2/c1-25-14-3-2-4-15(8-14)28-20-27-11-16(12-7-13(19(32)33)10-26-9-12)18(29-20)31-6-5-17(30-31)21(22,23)24/h2-11H,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 451.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).