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

C29H29FN4O4S — CID 159336861

IUPACmethyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
InChIInChI=1S/C29H29FN4O4S/c1-17-3-9-22(10-4-17)39(36,37)34-16-25(24-11-20(30)13-32-28(24)34)26-15-31-14-21(33-26)12-23-18-5-7-19(8-6-18)27(23)29(35)38-2/h3-4,9-11,13-16,18-19,23,27H,5-8,12H2,1-2H3/t18?,19?,23-,27-/m0/s1
InChIKeyBYTYALRVSXZGJL-LQNHPKCKSA-N
MW548.64 g/mol
LogP4.95
Rot. Bonds6

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

methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 159336861) has the molecular formula C29H29FN4O4S and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID159336861
Molecular FormulaC29H29FN4O4S
Molecular Weight548.64 g/mol
Exact Mass548.19
IUPAC Namemethyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1
InChIInChI=1S/C29H29FN4O4S/c1-17-3-9-22(10-4-17)39(36,37)34-16-25(24-11-20(30)13-32-28(24)34)26-15-31-14-21(33-26)12-23-18-5-7-19(8-6-18)27(23)29(35)38-2/h3-4,9-11,13-16,18-19,23,27H,5-8,12H2,1-2H3/t18?,19?,23-,27-/m0/s1
InChIKeyBYTYALRVSXZGJL-LQNHPKCKSA-N
XLogP4.95
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 51003549
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
CID 59471427
(+/-)-{8-[(4-Fluoro-benzenesulfonyl)-methyl-amino]6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}-acetic acid methyl ester
CID 59471440
4-[12-Fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid
CID 66696925
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]propanoic acid
CID 67320153
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 159336861) is methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1cncc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)n1.
What is the InChIKey of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BYTYALRVSXZGJL-LQNHPKCKSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-17-3-9-22(10-4-17)39(36,37)34-16-25(24-11-20(30)13-32-28(24)34)26-15-31-14-21(33-26)12-23-18-5-7-19(8-6-18)27(23)29(35)38-2/h3-4,9-11,13-16,18-19,23,27H,5-8,12H2,1-2H3/t18?,19?,23-,27-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 4.95, 6 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-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 159336861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).