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

C39H35FN4O5S — CID 146634907

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(N3CCOCC3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H35FN4O5S/c1-48-39(45)33-25-41-38(43(26-28-12-5-2-6-13-28)27-29-14-7-3-8-15-29)37-32(33)24-35(44(37)50(46,47)30-16-9-4-10-17-30)31-18-11-19-34(36(31)40)42-20-22-49-23-21-42/h2-19,24-25H,20-23,26-27H2,1H3
InChIKeyMWCZHBUKOHUDCG-UHFFFAOYSA-N
MW690.80 g/mol
LogP6.91
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634907) has the molecular formula C39H35FN4O5S and a molecular weight of 690.80 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634907
Molecular FormulaC39H35FN4O5S
Molecular Weight690.80 g/mol
Exact Mass690.23
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(N3CCOCC3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H35FN4O5S/c1-48-39(45)33-25-41-38(43(26-28-12-5-2-6-13-28)27-29-14-7-3-8-15-29)37-32(33)24-35(44(37)50(46,47)30-16-9-4-10-17-30)31-18-11-19-34(36(31)40)42-20-22-49-23-21-42/h2-19,24-25H,20-23,26-27H2,1H3
InChIKeyMWCZHBUKOHUDCG-UHFFFAOYSA-N
XLogP6.91
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634907) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(N3CCOCC3)c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is MWCZHBUKOHUDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O5S/c1-48-39(45)33-25-41-38(43(26-28-12-5-2-6-13-28)27-29-14-7-3-8-15-29)37-32(33)24-35(44(37)50(46,47)30-16-9-4-10-17-30)31-18-11-19-34(36(31)40)42-20-22-49-23-21-42/h2-19,24-25H,20-23,26-27H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).