1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate

C39H38F4N4O8 — CID 161165591

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)O)cc12.COCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)OC)cc12
InChIInChI=1S/C20H20F2N2O4.C19H18F2N2O4/c1-26-5-6-28-12-14-11-24(10-13-3-4-15(21)7-17(13)22)19-9-23-18(8-16(14)19)20(25)27-2;1-26-4-5-27-11-13-10-23(9-12-2-3-14(20)6-16(12)21)18-8-22-17(19(24)25)7-15(13)18/h3-4,7-9,11H,5-6,10,12H2,1-2H3;2-3,6-8,10H,4-5,9,11H2,1H3,(H,24,25)
InChIKeyUQMKTJLDHFBCSY-UHFFFAOYSA-N
MW766.74 g/mol
LogP6.54
Rot. Bonds16

About 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate

1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 161165591) has the molecular formula C39H38F4N4O8 and a molecular weight of 766.74 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID161165591
Molecular FormulaC39H38F4N4O8
Molecular Weight766.74 g/mol
Exact Mass766.26
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)O)cc12.COCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)OC)cc12
InChIInChI=1S/C20H20F2N2O4.C19H18F2N2O4/c1-26-5-6-28-12-14-11-24(10-13-3-4-15(21)7-17(13)22)19-9-23-18(8-16(14)19)20(25)27-2;1-26-4-5-27-11-13-10-23(9-12-2-3-14(20)6-16(12)21)18-8-22-17(19(24)25)7-15(13)18/h3-4,7-9,11H,5-6,10,12H2,1-2H3;2-3,6-8,10H,4-5,9,11H2,1H3,(H,24,25)
InChIKeyUQMKTJLDHFBCSY-UHFFFAOYSA-N
XLogP6.54
TPSA136.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate (CID 161165591) is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate is COCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)O)cc12.COCCOCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)OC)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is UQMKTJLDHFBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4.C19H18F2N2O4/c1-26-5-6-28-12-14-11-24(10-13-3-4-15(21)7-17(13)22)19-9-23-18(8-16(14)19)20(25)27-2;1-26-4-5-27-11-13-10-23(9-12-2-3-14(20)6-16(12)21)18-8-22-17(19(24)25)7-15(13)18/h3-4,7-9,11H,5-6,10,12H2,1-2H3;2-3,6-8,10H,4-5,9,11H2,1H3,(H,24,25).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 766.74 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylic acid;methyl 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 161165591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).