N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide

C25H23ClF3N5O4S — CID 99647079

About N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide

N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide (PubChem CID 99647079) has the molecular formula C25H23ClF3N5O4S and a molecular weight of 582.00 g/mol. Its IUPAC name is N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 99647079
• Molecular Formula: C25H23ClF3N5O4S
• Molecular Weight: 582.00 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide
• SMILES: C[C@@H](Cn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)NC(=O)CS(C)(=O)=O
• InChI: InChI=1S/C25H23ClF3N5O4S/c1-15(32-22(35)13-39(2,36)37)12-34-9-8-20-23(34)24(31-14-30-20)33-17-6-7-21(19(26)11-17)38-18-5-3-4-16(10-18)25(27,28)29/h3-11,14-15H,12-13H2,1-2H3,(H,32,35)(H,30,31,33)/t15-/m0/s1
• InChIKey: IIAATAKZZUEARE-HNNXBMFYSA-N
• XLogP: 5.19
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide (CID 99647079) is N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide is C[C@@H](Cn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)NC(=O)CS(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide?

The InChIKey is IIAATAKZZUEARE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4S/c1-15(32-22(35)13-39(2,36)37)12-34-9-8-20-23(34)24(31-14-30-20)33-17-6-7-21(19(26)11-17)38-18-5-3-4-16(10-18)25(27,28)29/h3-11,14-15H,12-13H2,1-2H3,(H,32,35)(H,30,31,33)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide?

N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide has a molecular weight of 582.00 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propan-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 99647079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).