4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

C25H27F3N6O4 — CID 90007893

IUPAC4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)Cc1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)O)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O4/c1-38-22(35)12-17-5-3-2-4-16(17)6-7-21-20(25(26,27)28)14-29-23(32-21)31-18-13-30-34(15-18)19-8-10-33(11-9-19)24(36)37/h2-5,13-15,19H,6-12H2,1H3,(H,36,37)(H,29,31,32)
InChIKeyDUQXMMQXRAABGH-UHFFFAOYSA-N
MW532.52 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 90007893) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID90007893
Molecular FormulaC25H27F3N6O4
Molecular Weight532.52 g/mol
Exact Mass532.20
IUPAC Name4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)Cc1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)O)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O4/c1-38-22(35)12-17-5-3-2-4-16(17)6-7-21-20(25(26,27)28)14-29-23(32-21)31-18-13-30-34(15-18)19-8-10-33(11-9-19)24(36)37/h2-5,13-15,19H,6-12H2,1H3,(H,36,37)(H,29,31,32)
InChIKeyDUQXMMQXRAABGH-UHFFFAOYSA-N
XLogP4.25
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 90007893) is 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is COC(=O)Cc1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)O)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is DUQXMMQXRAABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-38-22(35)12-17-5-3-2-4-16(17)6-7-21-20(25(26,27)28)14-29-23(32-21)31-18-13-30-34(15-18)19-8-10-33(11-9-19)24(36)37/h2-5,13-15,19H,6-12H2,1H3,(H,36,37)(H,29,31,32).
What are the key properties of 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90007893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).