N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

C25H33F3N4O4S — CID 66643187

IUPACN-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n(CCC2CC2)n1
InChIInChI=1S/C25H33F3N4O4S/c1-24(2,3)21-14-22(31(30-21)11-9-16-5-6-16)29-23(33)19-13-17(25(26,27)28)7-8-20(19)36-15-18-10-12-32(18)37(4,34)35/h7-8,13-14,16,18H,5-6,9-12,15H2,1-4H3,(H,29,33)/t18-/m0/s1
InChIKeyVDUVKSJOZPWFNP-SFHVURJKSA-N
MW542.62 g/mol
LogP4.66
Rot. Bonds9

About N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (PubChem CID 66643187) has the molecular formula C25H33F3N4O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
PubChem CID66643187
Molecular FormulaC25H33F3N4O4S
Molecular Weight542.62 g/mol
Exact Mass542.22
IUPAC NameN-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n(CCC2CC2)n1
InChIInChI=1S/C25H33F3N4O4S/c1-24(2,3)21-14-22(31(30-21)11-9-16-5-6-16)29-23(33)19-13-17(25(26,27)28)7-8-20(19)36-15-18-10-12-32(18)37(4,34)35/h7-8,13-14,16,18H,5-6,9-12,15H2,1-4H3,(H,29,33)/t18-/m0/s1
InChIKeyVDUVKSJOZPWFNP-SFHVURJKSA-N
XLogP4.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide 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 N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide (CID 66643187) is N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCN2S(C)(=O)=O)n(CCC2CC2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is VDUVKSJOZPWFNP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33F3N4O4S/c1-24(2,3)21-14-22(31(30-21)11-9-16-5-6-16)29-23(33)19-13-17(25(26,27)28)7-8-20(19)36-15-18-10-12-32(18)37(4,34)35/h7-8,13-14,16,18H,5-6,9-12,15H2,1-4H3,(H,29,33)/t18-/m0/s1.
What are the key properties of N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 542.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-cyclopropylethyl)pyrazol-5-yl]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).