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

C21H13F3N6O4 — CID 59353875

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

5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353875) has the molecular formula C21H13F3N6O4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59353875
• Molecular Formula: C21H13F3N6O4
• Molecular Weight: 470.37 g/mol
• Exact Mass: 470.10
• IUPAC Name: 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(-c2cnc(Nc3ccc4c(c3)OCO4)nc2-n2ccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C21H13F3N6O4/c22-21(23,24)17-3-4-30(29-17)18-14(11-5-12(19(31)32)8-25-7-11)9-26-20(28-18)27-13-1-2-15-16(6-13)34-10-33-15/h1-9H,10H2,(H,31,32)(H,26,27,28)
• InChIKey: DKBPBXKDIQZJGI-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.37
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353875) is 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc4c(c3)OCO4)nc2-n2ccc(C(F)(F)F)n2)c1.

What is the InChIKey of 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is DKBPBXKDIQZJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O4/c22-21(23,24)17-3-4-30(29-17)18-14(11-5-12(19(31)32)8-25-7-11)9-26-20(28-18)27-13-1-2-15-16(6-13)34-10-33-15/h1-9H,10H2,(H,31,32)(H,26,27,28).

What are the key properties of 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 470.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).