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

C33H28FN5O2 — CID 146634951

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12
InChIInChI=1S/C33H28FN5O2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,21,37H,19-20H2,1-2H3
InChIKeyIDDKDJIYAXSLOW-UHFFFAOYSA-N
MW545.62 g/mol
LogP6.76
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634951) 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-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634951
Molecular FormulaC33H28FN5O2
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12
InChIInChI=1S/C33H28FN5O2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,21,37H,19-20H2,1-2H3
InChIKeyIDDKDJIYAXSLOW-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-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634951) is methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-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-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is IDDKDJIYAXSLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23/h3-18,21,37H,19-20H2,1-2H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-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-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).