1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide

C31H34F2N6O4 — CID 67478038

About 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide

1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 67478038) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67478038
• Molecular Formula: C31H34F2N6O4
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide
• SMILES: COCCN1CCC(Nc2cnc3ccc(CNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1
• InChI: InChI=1S/C31H34F2N6O4/c1-43-14-13-38-11-8-22(9-12-38)36-29-18-34-26-7-4-20(15-27(26)37-29)17-35-30(41)23-3-2-10-39(31(23)42)28(19-40)21-5-6-24(32)25(33)16-21/h2-7,10,15-16,18,22,28,40H,8-9,11-14,17,19H2,1H3,(H,35,41)(H,36,37)/t28-/m0/s1
• InChIKey: PAZPCKMAPSAQHF-NDEPHWFRSA-N
• XLogP: 3.10
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide (CID 67478038) is 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is COCCN1CCC(Nc2cnc3ccc(CNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1.

What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is PAZPCKMAPSAQHF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34F2N6O4/c1-43-14-13-38-11-8-22(9-12-38)36-29-18-34-26-7-4-20(15-27(26)37-29)17-35-30(41)23-3-2-10-39(31(23)42)28(19-40)21-5-6-24(32)25(33)16-21/h2-7,10,15-16,18,22,28,40H,8-9,11-14,17,19H2,1H3,(H,35,41)(H,36,37)/t28-/m0/s1.

What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide?

1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-N-[[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinoxalin-6-yl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67478038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).