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

C37H42F6N6O7 — CID 91601643

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

(2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91601643) has the molecular formula C37H42F6N6O7 and a molecular weight of 796.77 g/mol. Its IUPAC name is (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 91601643
• Molecular Formula: C37H42F6N6O7
• Molecular Weight: 796.77 g/mol
• Exact Mass: 796.30
• IUPAC Name: (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](CC(=O)Cc2ccc(OC)c(OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H42N6O5.C4F6O2/c1-4-26-31(35-19-24(33(41)42)18-25(40)16-21-7-10-28(43-2)29(17-21)44-3)36-20-37-32(26)39-14-11-22(12-15-39)27-9-8-23-6-5-13-34-30(23)38-27;5-3(6,7)1(11)2(12)4(8,9)10/h7-10,17,20,22,24H,4-6,11-16,18-19H2,1-3H3,(H,34,38)(H,41,42)(H,35,36,37);/t24-;/m0./s1
• InChIKey: ZGIISSURPMRGCQ-JIDHJSLPSA-N
• XLogP: 5.76
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91601643) is (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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

The canonical SMILES for (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](CC(=O)Cc2ccc(OC)c(OC)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)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is ZGIISSURPMRGCQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C33H42N6O5.C4F6O2/c1-4-26-31(35-19-24(33(41)42)18-25(40)16-21-7-10-28(43-2)29(17-21)44-3)36-20-37-32(26)39-14-11-22(12-15-39)27-9-8-23-6-5-13-34-30(23)38-27;5-3(6,7)1(11)2(12)4(8,9)10/h7-10,17,20,22,24H,4-6,11-16,18-19H2,1-3H3,(H,34,38)(H,41,42)(H,35,36,37);/t24-;/m0./s1.

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

(2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 796.77 g/mol, XLogP of 5.76, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91601643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).