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

C27H27F3N6O3S — CID 118906689

IUPAC1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[2-(trifluoromethyl)anilino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5C(F)(F)F)C4)ncnc32)cc1
InChIInChI=1S/C27H27F3N6O3S/c1-18-8-10-20(11-9-18)40(38,39)36-14-12-21-25(32-17-33-26(21)36)34-19-5-4-13-35(16-19)24(37)15-31-23-7-3-2-6-22(23)27(28,29)30/h2-3,6-12,14,17,19,31H,4-5,13,15-16H2,1H3,(H,32,33,34)/t19-/m0/s1
InChIKeyLVPKBFXZZAYEPU-IBGZPJMESA-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-[2-(trifluoromethyl)anilino]ethanone

1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[2-(trifluoromethyl)anilino]ethanone (PubChem CID 118906689) 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-[2-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[2-(trifluoromethyl)anilino]ethanone
PubChem CID118906689
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-[2-(trifluoromethyl)anilino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5C(F)(F)F)C4)ncnc32)cc1
InChIInChI=1S/C27H27F3N6O3S/c1-18-8-10-20(11-9-18)40(38,39)36-14-12-21-25(32-17-33-26(21)36)34-19-5-4-13-35(16-19)24(37)15-31-23-7-3-2-6-22(23)27(28,29)30/h2-3,6-12,14,17,19,31H,4-5,13,15-16H2,1H3,(H,32,33,34)/t19-/m0/s1
InChIKeyLVPKBFXZZAYEPU-IBGZPJMESA-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-[2-(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-[2-(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-[2-(trifluoromethyl)anilino]ethanone (CID 118906689) is 1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[2-(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-[2-(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-[2-(trifluoromethyl)anilino]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5C(F)(F)F)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-[2-(trifluoromethyl)anilino]ethanone?
The InChIKey is LVPKBFXZZAYEPU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27F3N6O3S/c1-18-8-10-20(11-9-18)40(38,39)36-14-12-21-25(32-17-33-26(21)36)34-19-5-4-13-35(16-19)24(37)15-31-23-7-3-2-6-22(23)27(28,29)30/h2-3,6-12,14,17,19,31H,4-5,13,15-16H2,1H3,(H,32,33,34)/t19-/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-[2-(trifluoromethyl)anilino]ethanone?
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-[2-(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-[2-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 118906689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).