methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

C39H33FN4O5S — CID 146635187

IUPACmethyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H33FN4O5S/c1-49-39(46)33-24-41-37(43(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)36-32(33)23-35(44(36)50(47,48)30-16-9-4-10-17-30)31-19-18-29(22-34(31)40)38(45)42-20-11-21-42/h2-10,12-19,22-24H,11,20-21,25-26H2,1H3
InChIKeyCOOSFOZUMDTYDE-UHFFFAOYSA-N
MW688.78 g/mol
LogP6.92
Rot. Bonds10

About methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635187) has the molecular formula C39H33FN4O5S and a molecular weight of 688.78 g/mol. Its IUPAC name is methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635187
Molecular FormulaC39H33FN4O5S
Molecular Weight688.78 g/mol
Exact Mass688.22
IUPAC Namemethyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H33FN4O5S/c1-49-39(46)33-24-41-37(43(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)36-32(33)23-35(44(36)50(47,48)30-16-9-4-10-17-30)31-19-18-29(22-34(31)40)38(45)42-20-11-21-42/h2-10,12-19,22-24H,11,20-21,25-26H2,1H3
InChIKeyCOOSFOZUMDTYDE-UHFFFAOYSA-N
XLogP6.92
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635187) is methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is COOSFOZUMDTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN4O5S/c1-49-39(46)33-24-41-37(43(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)36-32(33)23-35(44(36)50(47,48)30-16-9-4-10-17-30)31-19-18-29(22-34(31)40)38(45)42-20-11-21-42/h2-10,12-19,22-24H,11,20-21,25-26H2,1H3.
What are the key properties of methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 688.78 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).