(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C32H34FN5O4S2 — CID 172528526

IUPAC(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccc(F)s3)cc3ccccc23)CC1
InChIInChI=1S/C32H34FN5O4S2/c1-37-12-10-21(11-13-37)19-42-32(39)29-16-23-6-7-25(17-34)35-31(23)38(29)18-24-15-26(14-22-4-2-3-5-28(22)24)36-44(40,41)20-27-8-9-30(33)43-27/h2-9,14-16,21,36H,10-13,17-20,34H2,1H3
InChIKeyAXKDMSFLAVLLED-UHFFFAOYSA-N
MW635.79 g/mol
LogP5.34
Rot. Bonds10

About (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528526) has the molecular formula C32H34FN5O4S2 and a molecular weight of 635.79 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528526
Molecular FormulaC32H34FN5O4S2
Molecular Weight635.79 g/mol
Exact Mass635.20
IUPAC Name(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccc(F)s3)cc3ccccc23)CC1
InChIInChI=1S/C32H34FN5O4S2/c1-37-12-10-21(11-13-37)19-42-32(39)29-16-23-6-7-25(17-34)35-31(23)38(29)18-24-15-26(14-22-4-2-3-5-28(22)24)36-44(40,41)20-27-8-9-30(33)43-27/h2-9,14-16,21,36H,10-13,17-20,34H2,1H3
InChIKeyAXKDMSFLAVLLED-UHFFFAOYSA-N
XLogP5.34
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528526) is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)Cc3ccc(F)s3)cc3ccccc23)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is AXKDMSFLAVLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4S2/c1-37-12-10-21(11-13-37)19-42-32(39)29-16-23-6-7-25(17-34)35-31(23)38(29)18-24-15-26(14-22-4-2-3-5-28(22)24)36-44(40,41)20-27-8-9-30(33)43-27/h2-9,14-16,21,36H,10-13,17-20,34H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 635.79 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[(5-fluorothiophen-2-yl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).