tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine

C49H53F4N9O4S — CID 157116833

About tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine

tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine (PubChem CID 157116833) has the molecular formula C49H53F4N9O4S and a molecular weight of 940.08 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine
• PubChem CID: 157116833
• Molecular Formula: C49H53F4N9O4S
• Molecular Weight: 940.08 g/mol
• Exact Mass: 939.39
• IUPAC Name: tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.N[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
• InChI: InChI=1S/C31H34F2N4O4S.C18H19F2N5/c1-19-8-10-23(11-9-19)42(39,40)37-18-25(24-15-22(32)16-35-30(24)37)29-34-17-26(33)27(36-29)13-20-6-5-7-21(12-20)14-28(38)41-31(2,3)4;19-11-6-13-14(8-23-17(13)22-7-11)18-24-9-15(20)16(25-18)5-10-2-1-3-12(21)4-10/h8-11,15-18,20-21H,5-7,12-14H2,1-4H3;6-10,12H,1-5,21H2,(H,22,23)/t20-,21+;10-,12+/m00/s1
• InChIKey: AHMTYWLKPDDUNY-OAIHYMETSA-N
• XLogP: 9.76
• TPSA: 184.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.08
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine?

The IUPAC name of tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine (CID 157116833) is tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine.

What is the SMILES notation for tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine?

The canonical SMILES for tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.N[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1.

What is the InChIKey of tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine?

The InChIKey is AHMTYWLKPDDUNY-OAIHYMETSA-N. The full InChI is InChI=1S/C31H34F2N4O4S.C18H19F2N5/c1-19-8-10-23(11-9-19)42(39,40)37-18-25(24-15-22(32)16-35-30(24)37)29-34-17-26(33)27(36-29)13-20-6-5-7-21(12-20)14-28(38)41-31(2,3)4;19-11-6-13-14(8-23-17(13)22-7-11)18-24-9-15(20)16(25-18)5-10-2-1-3-12(21)4-10/h8-11,15-18,20-21H,5-7,12-14H2,1-4H3;6-10,12H,1-5,21H2,(H,22,23)/t20-,21+;10-,12+/m00/s1.

What are the key properties of tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine?

tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine has a molecular weight of 940.08 g/mol, XLogP of 9.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]acetate;cis-(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 157116833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).