(2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid

C69H92Br2F7N15O6 — CID 161040776

About (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid

(2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (PubChem CID 161040776) has the molecular formula C69H92Br2F7N15O6 and a molecular weight of 1520.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• PubChem CID: 161040776
• Molecular Formula: C69H92Br2F7N15O6
• Molecular Weight: 1520.39 g/mol
• Exact Mass: 1517.56
• IUPAC Name: (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
• SMILES: Fc1cc(Br)ccn1.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1cc(Br)ccn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ccccn1
• InChI: InChI=1S/C23H30BrF2N5O2.C23H31F2N5O2.C18H28F2N4O2.C5H3BrFN/c24-17-8-11-27-21(14-17)30-19(23(32)33)9-13-31(15-20(25)26)12-2-1-5-18-7-6-16-4-3-10-28-22(16)29-18;24-20(25)16-30(15-11-19(23(31)32)29-21-8-1-3-12-26-21)14-4-2-7-18-10-9-17-6-5-13-27-22(17)28-18;19-16(20)12-24(11-8-15(21)18(25)26)10-2-1-5-14-7-6-13-4-3-9-22-17(13)23-14;6-4-1-2-8-5(7)3-4/h6-8,11,14,19-20H,1-5,9-10,12-13,15H2,(H,27,30)(H,28,29)(H,32,33);1,3,8-10,12,19-20H,2,4-7,11,13-16H2,(H,26,29)(H,27,28)(H,31,32);6-7,15-16H,1-5,8-12,21H2,(H,22,23)(H,25,26);1-3H/t2*19-;15-;/m000./s1
• InChIKey: UAVVCFGGFJMBLR-QDDAIWOQSA-N
• XLogP: 12.24
• TPSA: 285.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1520.39
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The IUPAC name of (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid (CID 161040776) is (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is Fc1cc(Br)ccn1.N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)C(=O)O.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1cc(Br)ccn1.O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ccccn1.

What is the InChIKey of (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

The InChIKey is UAVVCFGGFJMBLR-QDDAIWOQSA-N. The full InChI is InChI=1S/C23H30BrF2N5O2.C23H31F2N5O2.C18H28F2N4O2.C5H3BrFN/c24-17-8-11-27-21(14-17)30-19(23(32)33)9-13-31(15-20(25)26)12-2-1-5-18-7-6-16-4-3-10-28-22(16)29-18;24-20(25)16-30(15-11-19(23(31)32)29-21-8-1-3-12-26-21)14-4-2-7-18-10-9-17-6-5-13-27-22(17)28-18;19-16(20)12-24(11-8-15(21)18(25)26)10-2-1-5-14-7-6-13-4-3-9-22-17(13)23-14;6-4-1-2-8-5(7)3-4/h6-8,11,14,19-20H,1-5,9-10,12-13,15H2,(H,27,30)(H,28,29)(H,32,33);1,3,8-10,12,19-20H,2,4-7,11,13-16H2,(H,26,29)(H,27,28)(H,31,32);6-7,15-16H,1-5,8-12,21H2,(H,22,23)(H,25,26);1-3H/t2*19-;15-;/m000./s1.

What are the key properties of (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid?

(2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid has a molecular weight of 1520.39 g/mol, XLogP of 12.24, 37 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;4-bromo-2-fluoropyridine;(2S)-2-[(4-bromo-2-pyridinyl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid is sourced from PubChem (CID 161040776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).