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

C34H36F7N7O5 — CID 91557817

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

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91557817) has the molecular formula C34H36F7N7O5 and a molecular weight of 755.69 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 91557817
• Molecular Formula: C34H36F7N7O5
• Molecular Weight: 755.69 g/mol
• Exact Mass: 755.27
• IUPAC Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H36FN7O3.C4F6O2/c1-2-24-28(33-17-21(30(40)41)15-26(39)36-23-7-3-6-22(31)16-23)34-18-35-29(24)38-13-10-19(11-14-38)25-9-8-20-5-4-12-32-27(20)37-25;5-3(6,7)1(11)2(12)4(8,9)10/h3,6-9,16,18-19,21H,2,4-5,10-15,17H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35);/t21-;/m0./s1
• InChIKey: VIMYCVBEPMPSJB-BOXHHOBZSA-N
• XLogP: 5.71
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91557817) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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

The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](CC(=O)Nc2cccc(F)c2)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-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is VIMYCVBEPMPSJB-BOXHHOBZSA-N. The full InChI is InChI=1S/C30H36FN7O3.C4F6O2/c1-2-24-28(33-17-21(30(40)41)15-26(39)36-23-7-3-6-22(31)16-23)34-18-35-29(24)38-13-10-19(11-14-38)25-9-8-20-5-4-12-32-27(20)37-25;5-3(6,7)1(11)2(12)4(8,9)10/h3,6-9,16,18-19,21H,2,4-5,10-15,17H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35);/t21-;/m0./s1.

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

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 755.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-fluoroanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91557817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).