methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C30H27F2N5O4S — CID 67988117

IUPACmethyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C30H27F2N5O4S/c1-16-3-9-21(10-4-16)42(39,40)37-15-23(22-12-20(31)14-34-29(22)37)26-19(13-33)11-24(32)28(35-26)36-27-18-7-5-17(6-8-18)25(27)30(38)41-2/h3-4,9-12,14-15,17-18,25,27H,5-8H2,1-2H3,(H,35,36)/t17?,18?,25-,27-/m0/s1
InChIKeyKDOXVNRNAKGXGX-NIUJMOHLSA-N
MW591.64 g/mol
LogP5.18
Rot. Bonds6

About methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67988117) has the molecular formula C30H27F2N5O4S and a molecular weight of 591.64 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID67988117
Molecular FormulaC30H27F2N5O4S
Molecular Weight591.64 g/mol
Exact Mass591.18
IUPAC Namemethyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C30H27F2N5O4S/c1-16-3-9-21(10-4-16)42(39,40)37-15-23(22-12-20(31)14-34-29(22)37)26-19(13-33)11-24(32)28(35-26)36-27-18-7-5-17(6-8-18)25(27)30(38)41-2/h3-4,9-12,14-15,17-18,25,27H,5-8H2,1-2H3,(H,35,36)/t17?,18?,25-,27-/m0/s1
InChIKeyKDOXVNRNAKGXGX-NIUJMOHLSA-N
XLogP5.18
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 67988117) is methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F.
What is the InChIKey of methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KDOXVNRNAKGXGX-NIUJMOHLSA-N. The full InChI is InChI=1S/C30H27F2N5O4S/c1-16-3-9-21(10-4-16)42(39,40)37-15-23(22-12-20(31)14-34-29(22)37)26-19(13-33)11-24(32)28(35-26)36-27-18-7-5-17(6-8-18)25(27)30(38)41-2/h3-4,9-12,14-15,17-18,25,27H,5-8H2,1-2H3,(H,35,36)/t17?,18?,25-,27-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 591.64 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67988117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).