(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H35F6N7O7 — CID 159751261

About (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159751261) has the molecular formula C34H35F6N7O7 and a molecular weight of 767.68 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 159751261
• Molecular Formula: C34H35F6N7O7
• Molecular Weight: 767.68 g/mol
• Exact Mass: 767.25
• IUPAC Name: (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H35N7O5.C4F6O2/c1-2-21-27(32-15-23(30(39)40)36-29(38)20-6-8-24-25(14-20)42-17-41-24)33-16-34-28(21)37-12-9-18(10-13-37)22-7-5-19-4-3-11-31-26(19)35-22;5-3(6,7)1(11)2(12)4(8,9)10/h5-8,14,16,18,23H,2-4,9-13,15,17H2,1H3,(H,31,35)(H,36,38)(H,39,40)(H,32,33,34);/t23-;/m0./s1
• InChIKey: NDRKZIZIVXLCIV-BQAIUKQQSA-N
• XLogP: 4.45
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159751261) is (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is NDRKZIZIVXLCIV-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H35N7O5.C4F6O2/c1-2-21-27(32-15-23(30(39)40)36-29(38)20-6-8-24-25(14-20)42-17-41-24)33-16-34-28(21)37-12-9-18(10-13-37)22-7-5-19-4-3-11-31-26(19)35-22;5-3(6,7)1(11)2(12)4(8,9)10/h5-8,14,16,18,23H,2-4,9-13,15,17H2,1H3,(H,31,35)(H,36,38)(H,39,40)(H,32,33,34);/t23-;/m0./s1.

What are the key properties of (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 767.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159751261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).