4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

C14H14ClF3N6O2 — CID 90000855

IUPAC4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C14H14ClF3N6O2/c15-11-10(14(16,17)18)6-19-12(22-11)21-8-5-20-24(7-8)9-1-3-23(4-2-9)13(25)26/h5-7,9H,1-4H2,(H,25,26)(H,19,21,22)
InChIKeyZKGVTNYPJNHLLL-UHFFFAOYSA-N
MW390.75 g/mol
LogP3.40
Rot. Bonds3

About 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 90000855) has the molecular formula C14H14ClF3N6O2 and a molecular weight of 390.75 g/mol. Its IUPAC name is 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID90000855
Molecular FormulaC14H14ClF3N6O2
Molecular Weight390.75 g/mol
Exact Mass390.08
IUPAC Name4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C14H14ClF3N6O2/c15-11-10(14(16,17)18)6-19-12(22-11)21-8-5-20-24(7-8)9-1-3-23(4-2-9)13(25)26/h5-7,9H,1-4H2,(H,25,26)(H,19,21,22)
InChIKeyZKGVTNYPJNHLLL-UHFFFAOYSA-N
XLogP3.40
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 90000855) is 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.
What is the InChIKey of 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ZKGVTNYPJNHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N6O2/c15-11-10(14(16,17)18)6-19-12(22-11)21-8-5-20-24(7-8)9-1-3-23(4-2-9)13(25)26/h5-7,9H,1-4H2,(H,25,26)(H,19,21,22).
What are the key properties of 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 390.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90000855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).