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

C24H28F3N5O2 — CID 146424041

IUPAC3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)nc4)nn23)C1
InChIInChI=1S/C24H28F3N5O2/c1-5-23(22(33)34)9-6-10-31(13-23)21-20(14(2)3)15(4)29-19-11-17(30-32(19)21)16-7-8-18(28-12-16)24(25,26)27/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,33,34)
InChIKeyXJSPCFZNSYGMSU-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.32
Rot. Bonds5

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

3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146424041) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146424041
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)nc4)nn23)C1
InChIInChI=1S/C24H28F3N5O2/c1-5-23(22(33)34)9-6-10-31(13-23)21-20(14(2)3)15(4)29-19-11-17(30-32(19)21)16-7-8-18(28-12-16)24(25,26)27/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,33,34)
InChIKeyXJSPCFZNSYGMSU-UHFFFAOYSA-N
XLogP5.32
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146424041) is 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(-c4ccc(C(F)(F)F)nc4)nn23)C1.
What is the InChIKey of 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is XJSPCFZNSYGMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-5-23(22(33)34)9-6-10-31(13-23)21-20(14(2)3)15(4)29-19-11-17(30-32(19)21)16-7-8-18(28-12-16)24(25,26)27/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,33,34).
What are the key properties of 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[5-methyl-6-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146424041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).