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

C26H37F3N4O2 — CID 146502725

IUPAC(3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C26H37F3N4O2/c1-5-11-25(24(34)35)12-6-13-32(15-25)23-22(16(2)3)17(4)30-21-14-20(31-33(21)23)18-7-9-19(10-8-18)26(27,28)29/h14,16,18-19H,5-13,15H2,1-4H3,(H,34,35)/t18?,19?,25-/m0/s1
InChIKeyAVJDMXZYANABIA-BRVOVERQSA-N
MW494.60 g/mol
LogP6.47
Rot. Bonds6

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

(3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 146502725) has the molecular formula C26H37F3N4O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid
PubChem CID146502725
Molecular FormulaC26H37F3N4O2
Molecular Weight494.60 g/mol
Exact Mass494.29
IUPAC Name(3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C26H37F3N4O2/c1-5-11-25(24(34)35)12-6-13-32(15-25)23-22(16(2)3)17(4)30-21-14-20(31-33(21)23)18-7-9-19(10-8-18)26(27,28)29/h14,16,18-19H,5-13,15H2,1-4H3,(H,34,35)/t18?,19?,25-/m0/s1
InChIKeyAVJDMXZYANABIA-BRVOVERQSA-N
XLogP6.47
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid (CID 146502725) is (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CCCN(c2c(C(C)C)c(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1.
What is the InChIKey of (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is AVJDMXZYANABIA-BRVOVERQSA-N. The full InChI is InChI=1S/C26H37F3N4O2/c1-5-11-25(24(34)35)12-6-13-32(15-25)23-22(16(2)3)17(4)30-21-14-20(31-33(21)23)18-7-9-19(10-8-18)26(27,28)29/h14,16,18-19H,5-13,15H2,1-4H3,(H,34,35)/t18?,19?,25-/m0/s1.
What are the key properties of (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid?
(3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146502725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).