[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate

About [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate

[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate (PubChem CID 86714761) has the molecular formula C27H27F2N5O5S2 and a molecular weight of 603.67 g/mol. Its IUPAC name is [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name	[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate
PubChem CID	86714761
Molecular Formula	C27H27F2N5O5S2
Molecular Weight	603.67 g/mol
Exact Mass	603.14
IUPAC Name	[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate
SMILES	Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](COS(C)(=O)=O)C(C)(C)C)c(F)cc3C#N)c3cc(F)cnc32)cc1
InChI	InChI=1S/C27H27F2N5O5S2/c1-16-6-8-19(9-7-16)41(37,38)34-14-21(20-11-18(28)13-31-26(20)34)24-17(12-30)10-22(29)25(33-24)32-23(27(2,3)4)15-39-40(5,35)36/h6-11,13-14,23H,15H2,1-5H3,(H,32,33)/t23-/m1/s1
InChIKey	PRMFQYWMHNOVDB-HSZRJFAPSA-N
XLogP	4.60
TPSA	144.04 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The IUPAC name of [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate (CID 86714761) is [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The canonical SMILES for [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](COS(C)(=O)=O)C(C)(C)C)c(F)cc3C#N)c3cc(F)cnc32)cc1.

What is the InChIKey of [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

The InChIKey is PRMFQYWMHNOVDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27F2N5O5S2/c1-16-6-8-19(9-7-16)41(37,38)34-14-21(20-11-18(28)13-31-26(20)34)24-17(12-30)10-22(29)25(33-24)32-23(27(2,3)4)15-39-40(5,35)36/h6-11,13-14,23H,15H2,1-5H3,(H,32,33)/t23-/m1/s1.

What are the key properties of [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate?

[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 603.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 86714761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).