methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C33H26FN5O2 — CID 146634520

IUPACmethyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12
InChIInChI=1S/C33H26FN5O2/c1-41-33(40)27-18-37-32(39(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(38-31)25-13-12-24(16-28(25)34)30-19-35-14-15-36-30/h2-19,38H,20-21H2,1H3
InChIKeyOYONTTPNJZIAOY-UHFFFAOYSA-N
MW543.60 g/mol
LogP6.82
Rot. Bonds8

About methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634520) has the molecular formula C33H26FN5O2 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634520
Molecular FormulaC33H26FN5O2
Molecular Weight543.60 g/mol
Exact Mass543.21
IUPAC Namemethyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12
InChIInChI=1S/C33H26FN5O2/c1-41-33(40)27-18-37-32(39(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(38-31)25-13-12-24(16-28(25)34)30-19-35-14-15-36-30/h2-19,38H,20-21H2,1H3
InChIKeyOYONTTPNJZIAOY-UHFFFAOYSA-N
XLogP6.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634520) is methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4cnccn4)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is OYONTTPNJZIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O2/c1-41-33(40)27-18-37-32(39(20-22-8-4-2-5-9-22)21-23-10-6-3-7-11-23)31-26(27)17-29(38-31)25-13-12-24(16-28(25)34)30-19-35-14-15-36-30/h2-19,38H,20-21H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-(2-fluoro-4-pyrazin-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).