methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C33H28FN5O2 — CID 146635194

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn(C)cn4)c3F)cc12
InChIInChI=1S/C33H28FN5O2/c1-38-20-29(36-21-38)25-15-9-14-24(30(25)34)28-16-26-27(33(40)41-2)17-35-32(31(26)37-28)39(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,20-21,37H,18-19H2,1-2H3
InChIKeyOWHQIWHMJXMFKO-UHFFFAOYSA-N
MW545.62 g/mol
LogP6.76
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635194) has the molecular formula C33H28FN5O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635194
Molecular FormulaC33H28FN5O2
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn(C)cn4)c3F)cc12
InChIInChI=1S/C33H28FN5O2/c1-38-20-29(36-21-38)25-15-9-14-24(30(25)34)28-16-26-27(33(40)41-2)17-35-32(31(26)37-28)39(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,20-21,37H,18-19H2,1-2H3
InChIKeyOWHQIWHMJXMFKO-UHFFFAOYSA-N
XLogP6.76
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 56.76
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-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635194) is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cn(C)cn4)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is OWHQIWHMJXMFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2/c1-38-20-29(36-21-38)25-15-9-14-24(30(25)34)28-16-26-27(33(40)41-2)17-35-32(31(26)37-28)39(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,20-21,37H,18-19H2,1-2H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 6.76, 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-3-(1-methylimidazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).