methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C32H35F2N5O4S — CID 138685355

About methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 138685355) has the molecular formula C32H35F2N5O4S and a molecular weight of 623.73 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• PubChem CID: 138685355
• Molecular Formula: C32H35F2N5O4S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.24
• IUPAC Name: methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• SMILES: COC(=O)C[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C
• InChI: InChI=1S/C32H35F2N5O4S/c1-18(2)38-13-12-22-29(35-26(32(4,5)6)16-27(40)43-7)36-30(37-31(22)38)24-17-39(28-23(24)14-20(33)15-25(28)34)44(41,42)21-10-8-19(3)9-11-21/h8-15,17-18,26H,16H2,1-7H3,(H,35,36,37)/t26-/m1/s1
• InChIKey: SYYAKPMGJIWFMY-AREMUKBSSA-N
• XLogP: 6.85
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The IUPAC name of methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 138685355) is methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)C[C@@H](Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc2c1ccn2C(C)C)C(C)(C)C.

What is the InChIKey of methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The InChIKey is SYYAKPMGJIWFMY-AREMUKBSSA-N. The full InChI is InChI=1S/C32H35F2N5O4S/c1-18(2)38-13-12-22-29(35-26(32(4,5)6)16-27(40)43-7)36-30(37-31(22)38)24-17-39(28-23(24)14-20(33)15-25(28)34)44(41,42)21-10-8-19(3)9-11-21/h8-15,17-18,26H,16H2,1-7H3,(H,35,36,37)/t26-/m1/s1.

What are the key properties of methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 623.73 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 138685355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).