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

C30H29F3N4O4S — CID 57388748

IUPACmethyl (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
SMILESCOC(=O)[C@H]1C2CCCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F
InChIInChI=1S/C30H29F3N4O4S/c1-16-6-10-20(11-7-16)42(39,40)37-15-22(21-12-19(31)14-34-29(21)37)27-23(32)13-24(33)28(36-27)35-26-18-5-3-4-17(8-9-18)25(26)30(38)41-2/h6-7,10-15,17-18,25-26H,3-5,8-9H2,1-2H3,(H,35,36)/t17?,18?,25-,26-/m0/s1
InChIKeyLKNNMMPBGDQDQN-NLRAZLJFSA-N
MW598.65 g/mol
LogP5.84
Rot. Bonds6

About 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

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 (PubChem CID 57388748) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID57388748
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1C2CCCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F
InChIInChI=1S/C30H29F3N4O4S/c1-16-6-10-20(11-7-16)42(39,40)37-15-22(21-12-19(31)14-34-29(21)37)27-23(32)13-24(33)28(36-27)35-26-18-5-3-4-17(8-9-18)25(26)30(38)41-2/h6-7,10-15,17-18,25-26H,3-5,8-9H2,1-2H3,(H,35,36)/t17?,18?,25-,26-/m0/s1
InChIKeyLKNNMMPBGDQDQN-NLRAZLJFSA-N
XLogP5.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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 (3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134950447
cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 134959113
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 (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388312
methyl (2S,3S)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388742
Methyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 67285632
methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 67285633
(2S)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 67286082
2-[[2-[5-Chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 67286083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C2CCCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(F)cc1F.
What is the InChIKey of 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?
The InChIKey is LKNNMMPBGDQDQN-NLRAZLJFSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-16-6-10-20(11-7-16)42(39,40)37-15-22(21-12-19(31)14-34-29(21)37)27-23(32)13-24(33)28(36-27)35-26-18-5-3-4-17(8-9-18)25(26)30(38)41-2/h6-7,10-15,17-18,25-26H,3-5,8-9H2,1-2H3,(H,35,36)/t17?,18?,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 598.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57388748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).