5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C17H22FN7O4 — CID 167435900

IUPAC5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H22FN7O4/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)15-19-9-10(18)11(20-15)13-21-12(14(26)27)22-23(13)4/h9H,5-8H2,1-4H3,(H,26,27)
InChIKeyKTRBTJUMCQZBLN-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.17
Rot. Bonds3

About 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 167435900) has the molecular formula C17H22FN7O4 and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID167435900
Molecular FormulaC17H22FN7O4
Molecular Weight407.41 g/mol
Exact Mass407.17
IUPAC Name5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F
InChIInChI=1S/C17H22FN7O4/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)15-19-9-10(18)11(20-15)13-21-12(14(26)27)22-23(13)4/h9H,5-8H2,1-4H3,(H,26,27)
InChIKeyKTRBTJUMCQZBLN-UHFFFAOYSA-N
XLogP1.17
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 167435900) is 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(C(=O)O)nc1-c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1F.
What is the InChIKey of 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is KTRBTJUMCQZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7O4/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)15-19-9-10(18)11(20-15)13-21-12(14(26)27)22-23(13)4/h9H,5-8H2,1-4H3,(H,26,27).
What are the key properties of 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 407.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 167435900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).