methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C32H31F2N5O4S — CID 158271242

IUPACmethyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILES[C-]#[N+]c1ncc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C(C)(F)F)cc12
InChIInChI=1S/C32H31F2N5O4S/c1-18-5-11-23(12-6-18)44(41,42)39-17-26(25-13-21(32(2,33)34)15-37-30(25)39)28-29(35-3)36-16-22(38-28)14-24-19-7-9-20(10-8-19)27(24)31(40)43-4/h5-6,11-13,15-17,19-20,24,27H,7-10,14H2,1-2,4H3/t19?,20?,24-,27-/m0/s1
InChIKeySWBSKAQYODNRRM-ZCNCSODRSA-N
MW619.69 g/mol
LogP6.47
Rot. Bonds7

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

methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158271242) has the molecular formula C32H31F2N5O4S and a molecular weight of 619.69 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID158271242
Molecular FormulaC32H31F2N5O4S
Molecular Weight619.69 g/mol
Exact Mass619.21
IUPAC Namemethyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILES[C-]#[N+]c1ncc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C(C)(F)F)cc12
InChIInChI=1S/C32H31F2N5O4S/c1-18-5-11-23(12-6-18)44(41,42)39-17-26(25-13-21(32(2,33)34)15-37-30(25)39)28-29(35-3)36-16-22(38-28)14-24-19-7-9-20(10-8-19)27(24)31(40)43-4/h5-6,11-13,15-17,19-20,24,27H,7-10,14H2,1-2,4H3/t19?,20?,24-,27-/m0/s1
InChIKeySWBSKAQYODNRRM-ZCNCSODRSA-N
XLogP6.47
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 126686978
methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388241
methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388276
methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388277
methyl (6S,7S)-7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 57388748
Methyl {(8R)-8-[[(4-fluorophenyl)sulfonyl](methyl)amino]-6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}acetate
CID 58360206
(+/-)-{8-[(4-Fluoro-benzenesulfonyl)-methyl-amino]6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}-acetic acid methyl ester
CID 59471440
3-[[6-[5-Fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976019
Methyl 7-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 67976207
Methyl 3-[[3-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 67976310
3-[[5-Fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976317
Methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 67976354

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158271242) is methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is [C-]#[N+]c1ncc(C[C@H]2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(C(C)(F)F)cc12.
What is the InChIKey of methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SWBSKAQYODNRRM-ZCNCSODRSA-N. The full InChI is InChI=1S/C32H31F2N5O4S/c1-18-5-11-23(12-6-18)44(41,42)39-17-26(25-13-21(32(2,33)34)15-37-30(25)39)28-29(35-3)36-16-22(38-28)14-24-19-7-9-20(10-8-19)27(24)31(40)43-4/h5-6,11-13,15-17,19-20,24,27H,7-10,14H2,1-2,4H3/t19?,20?,24-,27-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 619.69 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[6-[5-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyanopyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158271242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).