(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C34H36FN5O4S — CID 172528469

About (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528469) has the molecular formula C34H36FN5O4S and a molecular weight of 629.76 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 172528469
• Molecular Formula: C34H36FN5O4S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.25
• IUPAC Name: (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)C(F)c3ccccc3)cc3ccccc23)CC1
• InChI: InChI=1S/C34H36FN5O4S/c1-39-15-13-23(14-16-39)22-44-34(41)31-19-26-11-12-28(20-36)37-33(26)40(31)21-27-18-29(17-25-9-5-6-10-30(25)27)38-45(42,43)32(35)24-7-3-2-4-8-24/h2-12,17-19,23,32,38H,13-16,20-22,36H2,1H3
• InChIKey: QEOWHQXIHZWKHS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528469) is (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]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-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CN1CCC(COC(=O)c2cc3ccc(CN)nc3n2Cc2cc(NS(=O)(=O)C(F)c3ccccc3)cc3ccccc23)CC1.

What is the InChIKey of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is QEOWHQXIHZWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4S/c1-39-15-13-23(14-16-39)22-44-34(41)31-19-26-11-12-28(20-36)37-33(26)40(31)21-27-18-29(17-25-9-5-6-10-30(25)27)38-45(42,43)32(35)24-7-3-2-4-8-24/h2-12,17-19,23,32,38H,13-16,20-22,36H2,1H3.

What are the key properties of (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-[[fluoro(phenyl)methyl]sulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).