1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

C27H27F3N6O3S — CID 118906691

IUPAC1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1
InChIInChI=1S/C27H27F3N6O3S/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34)/t21-/m0/s1
InChIKeyRKDOLMGVDDVMCA-NRFANRHFSA-N
MW572.61 g/mol
LogP4.51
Rot. Bonds7

About 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 118906691) has the molecular formula C27H27F3N6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID118906691
Molecular FormulaC27H27F3N6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC Name1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1
InChIInChI=1S/C27H27F3N6O3S/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34)/t21-/m0/s1
InChIKeyRKDOLMGVDDVMCA-NRFANRHFSA-N
XLogP4.51
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (CID 118906691) is 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cccc(C(F)(F)F)c5)C4)ncnc32)cc1.
What is the InChIKey of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is RKDOLMGVDDVMCA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-18-7-9-22(10-8-18)40(38,39)36-13-11-23-25(32-17-33-26(23)36)34-21-6-3-12-35(16-21)24(37)15-31-20-5-2-4-19(14-20)27(28,29)30/h2,4-5,7-11,13-14,17,21,31H,3,6,12,15-16H2,1H3,(H,32,33,34)/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 572.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 118906691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).