4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate

C25H22FN5O5 — CID 178094835

IUPAC4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCn1cc(-c2ccc3cc(C(=O)NCc4ccccc4F)n(C)c3n2)cn1
InChIInChI=1S/C25H22FN5O5/c1-30-21(25(34)27-12-17-5-3-4-6-19(17)26)11-16-7-8-20(29-24(16)30)18-13-28-31(14-18)15-36-23(33)10-9-22(32)35-2/h3-11,13-14H,12,15H2,1-2H3,(H,27,34)/b10-9+
InChIKeyCPIBMSNHLGIIKS-MDZDMXLPSA-N
MW491.48 g/mol
LogP2.74
Rot. Bonds8

About 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate

4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 178094835) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID178094835
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCn1cc(-c2ccc3cc(C(=O)NCc4ccccc4F)n(C)c3n2)cn1
InChIInChI=1S/C25H22FN5O5/c1-30-21(25(34)27-12-17-5-3-4-6-19(17)26)11-16-7-8-20(29-24(16)30)18-13-28-31(14-18)15-36-23(33)10-9-22(32)35-2/h3-11,13-14H,12,15H2,1-2H3,(H,27,34)/b10-9+
InChIKeyCPIBMSNHLGIIKS-MDZDMXLPSA-N
XLogP2.74
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl butanedioate
CID 178094813
6-[1-(2,2-dimethylpropanoyl)pyrazol-4-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 178094824
N-[[2-(fluoromethyl)phenyl]methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 171835080
6-[(E)-3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-N-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 177124707
methyl 6-[(2-fluorophenyl)methyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 162683698
4-amino-N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 43642341
N-[(2-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 10889774
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
4-amino-1-ethyl-N-[(2-fluorophenyl)methyl]pyrrole-2-carboxamide
CID 43642339
N-[(2-fluorophenyl)methyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 75489414
6-(2-ethylanilino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369694
3-(3,4-difluorophenyl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 46105471

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate (CID 178094835) is 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCn1cc(-c2ccc3cc(C(=O)NCc4ccccc4F)n(C)c3n2)cn1.
What is the InChIKey of 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CPIBMSNHLGIIKS-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H22FN5O5/c1-30-21(25(34)27-12-17-5-3-4-6-19(17)26)11-16-7-8-20(29-24(16)30)18-13-28-31(14-18)15-36-23(33)10-9-22(32)35-2/h3-11,13-14H,12,15H2,1-2H3,(H,27,34)/b10-9+.
What are the key properties of 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 491.48 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-[2-[(2-fluorophenyl)methylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]pyrazol-1-yl]methyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 178094835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).