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

C39H32FN5O4S — CID 146635210

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3cnn(C)c3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H32FN5O4S/c1-43-26-29(22-42-43)31-19-12-20-32(36(31)40)35-21-33-34(39(46)49-2)23-41-38(37(33)45(35)50(47,48)30-17-10-5-11-18-30)44(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3
InChIKeyCAPAHDWXUJKLJA-UHFFFAOYSA-N
MW685.78 g/mol
LogP7.47
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635210) has the molecular formula C39H32FN5O4S and a molecular weight of 685.78 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635210
Molecular FormulaC39H32FN5O4S
Molecular Weight685.78 g/mol
Exact Mass685.22
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3cnn(C)c3)c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H32FN5O4S/c1-43-26-29(22-42-43)31-19-12-20-32(36(31)40)35-21-33-34(39(46)49-2)23-41-38(37(33)45(35)50(47,48)30-17-10-5-11-18-30)44(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3
InChIKeyCAPAHDWXUJKLJA-UHFFFAOYSA-N
XLogP7.47
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322134
Ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 69733507
Ethyl 4-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 69733692
Ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 69772485
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634361
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1,3-oxazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634362
methyl 7-(dibenzylamino)-2-[3-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634392
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
methyl 7-(dibenzylamino)-2-[2-fluoro-3-(triazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634513
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634907
methyl 7-(cyclopropanecarbonylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634920
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634921

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635210) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-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-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3cnn(C)c3)c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is CAPAHDWXUJKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN5O4S/c1-43-26-29(22-42-43)31-19-12-20-32(36(31)40)35-21-33-34(39(46)49-2)23-41-38(37(33)45(35)50(47,48)30-17-10-5-11-18-30)44(24-27-13-6-3-7-14-27)25-28-15-8-4-9-16-28/h3-23,26H,24-25H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 685.78 g/mol, XLogP of 7.47, 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-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).