1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C110H111ClF8N20O7 — CID 157344940

About 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 157344940) has the molecular formula C110H111ClF8N20O7 and a molecular weight of 2012.67 g/mol. Its IUPAC name is 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 157344940
• Molecular Formula: C110H111ClF8N20O7
• Molecular Weight: 2012.67 g/mol
• Exact Mass: 2010.85
• IUPAC Name: 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: CCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c1F.Nc1ccc(-c2c(F)ccc(OCc3ccccc3Cl)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2c(F)ccc(OCc3ccccc3F)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2ccccc2F)nc1C(=O)Cc1cnccc1N1CCC[C@@H](N)C1
• InChI: InChI=1S/C30H28ClF2N5O2.C30H28F3N5O2.C27H31F2N5O2.C23H24FN5O/c2*31-21-6-2-1-4-18(21)17-40-27-10-7-22(32)28(29(27)33)24-9-8-23(35)30(37-24)26(39)14-19-15-36-12-11-25(19)38-13-3-5-20(34)16-38;1-2-3-13-36-24-9-6-19(28)25(26(24)29)21-8-7-20(31)27(33-21)23(35)14-17-15-32-11-10-22(17)34-12-4-5-18(30)16-34;24-18-6-2-1-5-17(18)20-8-7-19(26)23(28-20)22(30)12-15-13-27-10-9-21(15)29-11-3-4-16(25)14-29/h2*1-2,4,6-12,15,20H,3,5,13-14,16-17,34-35H2;6-11,15,18H,2-5,12-14,16,30-31H2,1H3;1-2,5-10,13,16H,3-4,11-12,14,25-26H2/t2*20-;18-;16-/m0001/s1
• InChIKey: BGVPBMKLZYBFFA-SMAHAOBYSA-N
• XLogP: 18.42
• TPSA: 420.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.67
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 157344940) is 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is CCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)n2)c1F.Nc1ccc(-c2c(F)ccc(OCc3ccccc3Cl)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2c(F)ccc(OCc3ccccc3F)c2F)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.Nc1ccc(-c2ccccc2F)nc1C(=O)Cc1cnccc1N1CCC[C@@H](N)C1.

What is the InChIKey of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is BGVPBMKLZYBFFA-SMAHAOBYSA-N. The full InChI is InChI=1S/C30H28ClF2N5O2.C30H28F3N5O2.C27H31F2N5O2.C23H24FN5O/c2*31-21-6-2-1-4-18(21)17-40-27-10-7-22(32)28(29(27)33)24-9-8-23(35)30(37-24)26(39)14-19-15-36-12-11-25(19)38-13-3-5-20(34)16-38;1-2-3-13-36-24-9-6-19(28)25(26(24)29)21-8-7-20(31)27(33-21)23(35)14-17-15-32-11-10-22(17)34-12-4-5-18(30)16-34;24-18-6-2-1-5-17(18)20-8-7-19(26)23(28-20)22(30)12-15-13-27-10-9-21(15)29-11-3-4-16(25)14-29/h2*1-2,4,6-12,15,20H,3,5,13-14,16-17,34-35H2;6-11,15,18H,2-5,12-14,16,30-31H2,1H3;1-2,5-10,13,16H,3-4,11-12,14,25-26H2/t2*20-;18-;16-/m0001/s1.

What are the key properties of 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 2012.67 g/mol, XLogP of 18.42, 30 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-[2,6-difluoro-3-[(2-fluorophenyl)methoxy]phenyl]-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone;1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 157344940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).