3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid

C44H55F3N12O9 — CID 164993416

About 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid

3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 164993416) has the molecular formula C44H55F3N12O9 and a molecular weight of 952.99 g/mol. Its IUPAC name is 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 164993416
• Molecular Formula: C44H55F3N12O9
• Molecular Weight: 952.99 g/mol
• Exact Mass: 952.42
• IUPAC Name: 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CN1CC(N)C1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)NC4CN(C)C4)cc23)CC1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)O)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N6O3.C17H18N4O4.C4H10N2.C2HF3O2/c1-21(30-3)4-6-27(7-5-21)18-14-8-16(20(29)24-13-11-26(2)12-13)23-10-17(14)25-19(28)15(18)9-22;1-17(25-2)3-5-21(6-4-17)14-10-7-12(16(23)24)19-9-13(10)20-15(22)11(14)8-18;1-6-2-4(5)3-6;3-2(4,5)1(6)7/h8,10,13H,4-7,11-12H2,1-3H3,(H,24,29)(H,25,28);7,9H,3-6H2,1-2H3,(H,20,22)(H,23,24);4H,2-3,5H2,1H3;(H,6,7)
• InChIKey: SBJOYHARWSFZRA-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 300.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.99
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid (CID 164993416) is 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid is CN1CC(N)C1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)NC4CN(C)C4)cc23)CC1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)O)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is SBJOYHARWSFZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.C17H18N4O4.C4H10N2.C2HF3O2/c1-21(30-3)4-6-27(7-5-21)18-14-8-16(20(29)24-13-11-26(2)12-13)23-10-17(14)25-19(28)15(18)9-22;1-17(25-2)3-5-21(6-4-17)14-10-7-12(16(23)24)19-9-13(10)20-15(22)11(14)8-18;1-6-2-4(5)3-6;3-2(4,5)1(6)7/h8,10,13H,4-7,11-12H2,1-3H3,(H,24,29)(H,25,28);7,9H,3-6H2,1-2H3,(H,20,22)(H,23,24);4H,2-3,5H2,1H3;(H,6,7).

What are the key properties of 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid?

3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 952.99 g/mol, XLogP of 2.23, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).