2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C28H26F6N6O3S — CID 118890658

About 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 118890658) has the molecular formula C28H26F6N6O3S and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 118890658
• Molecular Formula: C28H26F6N6O3S
• Molecular Weight: 640.61 g/mol
• Exact Mass: 640.17
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4)ncnc32)cc1
• InChI: InChI=1S/C28H26F6N6O3S/c1-17-4-6-22(7-5-17)44(42,43)40-10-8-23-25(36-16-37-26(23)40)38-20-3-2-9-39(15-20)24(41)14-35-21-12-18(27(29,30)31)11-19(13-21)28(32,33)34/h4-8,10-13,16,20,35H,2-3,9,14-15H2,1H3,(H,36,37,38)/t20-/m0/s1
• InChIKey: HTNDKCHGRUKOQS-FQEVSTJZSA-N
• XLogP: 5.53
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 118890658) is 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4)ncnc32)cc1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is HTNDKCHGRUKOQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F6N6O3S/c1-17-4-6-22(7-5-17)44(42,43)40-10-8-23-25(36-16-37-26(23)40)38-20-3-2-9-39(15-20)24(41)14-35-21-12-18(27(29,30)31)11-19(13-21)28(32,33)34/h4-8,10-13,16,20,35H,2-3,9,14-15H2,1H3,(H,36,37,38)/t20-/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 640.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)anilino]-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118890658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).