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

C21H13F3N6O4 — CID 59353875

IUPAC5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc4c(c3)OCO4)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=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)
InChIKeyDKBPBXKDIQZJGI-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.91
Rot. Bonds5

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 Name5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353875
Molecular FormulaC21H13F3N6O4
Molecular Weight470.37 g/mol
Exact Mass470.10
IUPAC Name5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc4c(c3)OCO4)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=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)
InChIKeyDKBPBXKDIQZJGI-UHFFFAOYSA-N
XLogP3.91
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).