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

C24H33F3N4O2 — CID 146502730

IUPAC(3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H33F3N4O2/c1-14(2)20-15(3)28-19-12-18(16-6-8-17(9-7-16)24(25,26)27)29-31(19)21(20)30-11-5-10-23(4,13-30)22(32)33/h12,14,16-17H,5-11,13H2,1-4H3,(H,32,33)/t16?,17?,23-/m1/s1
InChIKeyZGAWLQDDQDAAFE-PVWAMWICSA-N
MW466.55 g/mol
LogP5.69
Rot. Bonds4

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

(3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146502730) has the molecular formula C24H33F3N4O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146502730
Molecular FormulaC24H33F3N4O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name(3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1C(C)C
InChIInChI=1S/C24H33F3N4O2/c1-14(2)20-15(3)28-19-12-18(16-6-8-17(9-7-16)24(25,26)27)29-31(19)21(20)30-11-5-10-23(4,13-30)22(32)33/h12,14,16-17H,5-11,13H2,1-4H3,(H,32,33)/t16?,17?,23-/m1/s1
InChIKeyZGAWLQDDQDAAFE-PVWAMWICSA-N
XLogP5.69
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146502730) is (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1C(C)C.
What is the InChIKey of (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is ZGAWLQDDQDAAFE-PVWAMWICSA-N. The full InChI is InChI=1S/C24H33F3N4O2/c1-14(2)20-15(3)28-19-12-18(16-6-8-17(9-7-16)24(25,26)27)29-31(19)21(20)30-11-5-10-23(4,13-30)22(32)33/h12,14,16-17H,5-11,13H2,1-4H3,(H,32,33)/t16?,17?,23-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
(3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 466.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).