6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H22F2N4O4S — CID 172528596

IUPAC6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESNCc1ccc2cc(C(=O)O)n(Cc3cc(NS(=O)(=O)Cc4c(F)cccc4F)cc4ccccc34)c2n1
InChIInChI=1S/C27H22F2N4O4S/c28-23-6-3-7-24(29)22(23)15-38(36,37)32-20-10-16-4-1-2-5-21(16)18(11-20)14-33-25(27(34)35)12-17-8-9-19(13-30)31-26(17)33/h1-12,32H,13-15,30H2,(H,34,35)
InChIKeyXNYIVJGATSRSLX-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.61
Rot. Bonds8

About 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528596) has the molecular formula C27H22F2N4O4S and a molecular weight of 536.56 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID172528596
Molecular FormulaC27H22F2N4O4S
Molecular Weight536.56 g/mol
Exact Mass536.13
IUPAC Name6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESNCc1ccc2cc(C(=O)O)n(Cc3cc(NS(=O)(=O)Cc4c(F)cccc4F)cc4ccccc34)c2n1
InChIInChI=1S/C27H22F2N4O4S/c28-23-6-3-7-24(29)22(23)15-38(36,37)32-20-10-16-4-1-2-5-21(16)18(11-20)14-33-25(27(34)35)12-17-8-9-19(13-30)31-26(17)33/h1-12,32H,13-15,30H2,(H,34,35)
InChIKeyXNYIVJGATSRSLX-UHFFFAOYSA-N
XLogP4.61
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528596) is 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is NCc1ccc2cc(C(=O)O)n(Cc3cc(NS(=O)(=O)Cc4c(F)cccc4F)cc4ccccc34)c2n1.
What is the InChIKey of 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is XNYIVJGATSRSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O4S/c28-23-6-3-7-24(29)22(23)15-38(36,37)32-20-10-16-4-1-2-5-21(16)18(11-20)14-33-25(27(34)35)12-17-8-9-19(13-30)31-26(17)33/h1-12,32H,13-15,30H2,(H,34,35).
What are the key properties of 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 536.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-[[3-[(2,6-difluorophenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).