1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid

C14H17FN6O2 — CID 170783001

IUPAC1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1nc(C)n(-c2nc(N3CCC(C(=O)O)CC3)ncc2F)n1
InChIInChI=1S/C14H17FN6O2/c1-8-17-9(2)21(19-8)12-11(15)7-16-14(18-12)20-5-3-10(4-6-20)13(22)23/h7,10H,3-6H2,1-2H3,(H,22,23)
InChIKeyLTYQPQXOTPEHQR-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.11
Rot. Bonds3

About 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 170783001) has the molecular formula C14H17FN6O2 and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID170783001
Molecular FormulaC14H17FN6O2
Molecular Weight320.33 g/mol
Exact Mass320.14
IUPAC Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1nc(C)n(-c2nc(N3CCC(C(=O)O)CC3)ncc2F)n1
InChIInChI=1S/C14H17FN6O2/c1-8-17-9(2)21(19-8)12-11(15)7-16-14(18-12)20-5-3-10(4-6-20)13(22)23/h7,10H,3-6H2,1-2H3,(H,22,23)
InChIKeyLTYQPQXOTPEHQR-UHFFFAOYSA-N
XLogP1.11
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 170783001) is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1nc(C)n(-c2nc(N3CCC(C(=O)O)CC3)ncc2F)n1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LTYQPQXOTPEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6O2/c1-8-17-9(2)21(19-8)12-11(15)7-16-14(18-12)20-5-3-10(4-6-20)13(22)23/h7,10H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 320.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).