methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate

C31H39FN4O4 — CID 167204765

IUPACmethyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate
SMILESCOC(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C2)c2c(C)cncc21
InChIInChI=1S/C31H39FN4O4/c1-20-15-33-16-27-28(20)23(19-36(27)26-6-5-24(32)14-25(26)29(37)40-4)13-22-7-10-34(18-22)17-21-8-11-35(12-9-21)30(38)31(2,3)39/h5-6,14-16,19,21-22,39H,7-13,17-18H2,1-4H3/t22-/m0/s1
InChIKeyJMFKNNXQERZRLU-QFIPXVFZSA-N
MW550.68 g/mol
LogP4.13
Rot. Bonds7

About methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate

methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate (PubChem CID 167204765) has the molecular formula C31H39FN4O4 and a molecular weight of 550.68 g/mol. Its IUPAC name is methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate
PubChem CID167204765
Molecular FormulaC31H39FN4O4
Molecular Weight550.68 g/mol
Exact Mass550.30
IUPAC Namemethyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate
SMILESCOC(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C2)c2c(C)cncc21
InChIInChI=1S/C31H39FN4O4/c1-20-15-33-16-27-28(20)23(19-36(27)26-6-5-24(32)14-25(26)29(37)40-4)13-22-7-10-34(18-22)17-21-8-11-35(12-9-21)30(38)31(2,3)39/h5-6,14-16,19,21-22,39H,7-13,17-18H2,1-4H3/t22-/m0/s1
InChIKeyJMFKNNXQERZRLU-QFIPXVFZSA-N
XLogP4.13
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate with MolForge

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Related Compounds

1-[4-[[(3R)-3-[[1-[2-(4-azaspiro[2.4]heptane-4-carbonyl)-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 167204826
2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid
CID 167204392
1-[4-[[(3R)-3-[[1-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 167205347
tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 167205073
methyl 4-[[(3R)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 167204437
tert-butyl (3S)-3-[[(3S)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 167204374
[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170075950
5-fluoro-N-methyl-2-[4-methyl-3-[[(3R)-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205290
5-fluoro-2-[3-[[1-[[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 167204995
[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 167204632
2-[3-[[(3R)-1-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204384
tert-butyl 4-[[(3S)-3-[[4-ethyl-1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 167205201

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate?
The IUPAC name of methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate (CID 167204765) is methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate is COC(=O)c1cc(F)ccc1-n1cc(C[C@@H]2CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C2)c2c(C)cncc21.
What is the InChIKey of methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate?
The InChIKey is JMFKNNXQERZRLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H39FN4O4/c1-20-15-33-16-27-28(20)23(19-36(27)26-6-5-24(32)14-25(26)29(37)40-4)13-22-7-10-34(18-22)17-21-8-11-35(12-9-21)30(38)31(2,3)39/h5-6,14-16,19,21-22,39H,7-13,17-18H2,1-4H3/t22-/m0/s1.
What are the key properties of methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate?
methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate has a molecular weight of 550.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate is sourced from PubChem (CID 167204765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).