3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

C25H28F4N4O2 — CID 146423769

IUPAC3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3c(F)c(-c4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C25H28F4N4O2/c1-5-24(23(34)35)11-6-12-32(13-24)22-18(14(2)3)15(4)30-21-19(26)20(31-33(21)22)16-7-9-17(10-8-16)25(27,28)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,34,35)
InChIKeyFWPOCJXTEAQUIT-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.07
Rot. Bonds5

About 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146423769) has the molecular formula C25H28F4N4O2 and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146423769
Molecular FormulaC25H28F4N4O2
Molecular Weight492.52 g/mol
Exact Mass492.21
IUPAC Name3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3c(F)c(-c4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C25H28F4N4O2/c1-5-24(23(34)35)11-6-12-32(13-24)22-18(14(2)3)15(4)30-21-19(26)20(31-33(21)22)16-7-9-17(10-8-16)25(27,28)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,34,35)
InChIKeyFWPOCJXTEAQUIT-UHFFFAOYSA-N
XLogP6.07
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146423769) is 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3c(F)c(-c4ccc(C(F)(F)F)cc4)nn23)C1.
What is the InChIKey of 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is FWPOCJXTEAQUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O2/c1-5-24(23(34)35)11-6-12-32(13-24)22-18(14(2)3)15(4)30-21-19(26)20(31-33(21)22)16-7-9-17(10-8-16)25(27,28)29/h7-10,14H,5-6,11-13H2,1-4H3,(H,34,35).
What are the key properties of 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-fluoro-5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146423769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).