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

C38H31FN6O4S — CID 146634497

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31FN6O4S/c1-43-25-41-36(42-43)30-20-12-19-29(34(30)39)33-21-31-32(38(46)49-2)22-40-37(35(31)45(33)50(47,48)28-17-10-5-11-18-28)44(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27/h3-22,25H,23-24H2,1-2H3
InChIKeyZHPXXSZSHRZJQT-UHFFFAOYSA-N
MW686.77 g/mol
LogP6.87
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634497) has the molecular formula C38H31FN6O4S and a molecular weight of 686.77 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634497
Molecular FormulaC38H31FN6O4S
Molecular Weight686.77 g/mol
Exact Mass686.21
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31FN6O4S/c1-43-25-41-36(42-43)30-20-12-19-29(34(30)39)33-21-31-32(38(46)49-2)22-40-37(35(31)45(33)50(47,48)28-17-10-5-11-18-28)44(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27/h3-22,25H,23-24H2,1-2H3
InChIKeyZHPXXSZSHRZJQT-UHFFFAOYSA-N
XLogP6.87
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634497) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is ZHPXXSZSHRZJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN6O4S/c1-43-25-41-36(42-43)30-20-12-19-29(34(30)39)33-21-31-32(38(46)49-2)22-40-37(35(31)45(33)50(47,48)28-17-10-5-11-18-28)44(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27/h3-22,25H,23-24H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 686.77 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).