cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

C27H27F2N5O4S — CID 134959113

About cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 134959113) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 134959113
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCC[C@H](Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)ncc2F)C1
• InChI: InChI=1S/C27H27F2N5O4S/c1-3-38-27(35)17-5-4-6-19(11-17)32-25-23(29)14-30-24(33-25)22-15-34(26-21(22)12-18(28)13-31-26)39(36,37)20-9-7-16(2)8-10-20/h7-10,12-15,17,19H,3-6,11H2,1-2H3,(H,30,32,33)/t17-,19+/m1/s1
• InChIKey: AIOUAGFXYMHELS-MJGOQNOKSA-N
• XLogP: 4.85
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (CID 134959113) is cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H](Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(F)cc34)ncc2F)C1.

What is the InChIKey of cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is AIOUAGFXYMHELS-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-3-38-27(35)17-5-4-6-19(11-17)32-25-23(29)14-30-24(33-25)22-15-34(26-21(22)12-18(28)13-31-26)39(36,37)20-9-7-16(2)8-10-20/h7-10,12-15,17,19H,3-6,11H2,1-2H3,(H,30,32,33)/t17-,19+/m1/s1.

What are the key properties of cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?

cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 555.61 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 134959113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).