(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide

C21H27F3N4O3 — CID 67215730

IUPAC(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C21H27F3N4O3/c1-20(2,31)13-27-9-8-17(26-27)25-19(30)16(11-14-5-3-4-6-14)28-10-7-15(12-18(28)29)21(22,23)24/h7-10,12,14,16,31H,3-6,11,13H2,1-2H3,(H,25,26,30)/t16-/m0/s1
InChIKeyBDQPYPUHQIUPET-INIZCTEOSA-N
MW440.47 g/mol
LogP3.59
Rot. Bonds7

About (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide

(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide (PubChem CID 67215730) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
PubChem CID67215730
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(C(F)(F)F)cc2=O)n1
InChIInChI=1S/C21H27F3N4O3/c1-20(2,31)13-27-9-8-17(26-27)25-19(30)16(11-14-5-3-4-6-14)28-10-7-15(12-18(28)29)21(22,23)24/h7-10,12,14,16,31H,3-6,11,13H2,1-2H3,(H,25,26,30)/t16-/m0/s1
InChIKeyBDQPYPUHQIUPET-INIZCTEOSA-N
XLogP3.59
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The IUPAC name of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide (CID 67215730) is (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide.
What is the SMILES notation for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The canonical SMILES for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide is CC(C)(O)Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(C(F)(F)F)cc2=O)n1.
What is the InChIKey of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
The InChIKey is BDQPYPUHQIUPET-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-20(2,31)13-27-9-8-17(26-27)25-19(30)16(11-14-5-3-4-6-14)28-10-7-15(12-18(28)29)21(22,23)24/h7-10,12,14,16,31H,3-6,11,13H2,1-2H3,(H,25,26,30)/t16-/m0/s1.
What are the key properties of (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide?
(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide has a molecular weight of 440.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide is sourced from PubChem (CID 67215730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).