methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C32H31F2N5O4S — CID 137351852

About methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 137351852) has the molecular formula C32H31F2N5O4S and a molecular weight of 619.69 g/mol. Its IUPAC name is methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• PubChem CID: 137351852
• Molecular Formula: C32H31F2N5O4S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.21
• IUPAC Name: methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
• SMILES: COC(=O)CC(Nc1cc(-c2cc(F)ccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncn1)C(C)(C)C
• InChI: InChI=1S/C32H31F2N5O4S/c1-19-6-9-22(10-7-19)44(41,42)39-17-26(25-13-21(34)16-35-31(25)39)23-11-8-20(33)12-24(23)27-14-29(37-18-36-27)38-28(32(2,3)4)15-30(40)43-5/h6-14,16-18,28H,15H2,1-5H3,(H,36,37,38)
• InChIKey: KPPQDCVJERWKBA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 116.07 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	619.69
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The IUPAC name of methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 137351852) is methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1cc(-c2cc(F)ccc2-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncn1)C(C)(C)C.

What is the InChIKey of methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

The InChIKey is KPPQDCVJERWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O4S/c1-19-6-9-22(10-7-19)44(41,42)39-17-26(25-13-21(34)16-35-31(25)39)23-11-8-20(33)12-24(23)27-14-29(37-18-36-27)38-28(32(2,3)4)15-30(40)43-5/h6-14,16-18,28H,15H2,1-5H3,(H,36,37,38).

What are the key properties of methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?

methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 619.69 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 137351852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).