(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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C36H39F6N7O7 — CID 91342131

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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91342131) has the molecular formula C36H39F6N7O7 and a molecular weight of 795.74 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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 91342131
• Molecular Formula: C36H39F6N7O7
• Molecular Weight: 795.74 g/mol
• Exact Mass: 795.28
• 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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](CC(=O)Nc2cccc(C(=O)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/C32H39N7O5.C4F6O2/c1-3-25-29(34-18-23(31(41)42)17-27(40)37-24-8-4-6-22(16-24)32(43)44-2)35-19-36-30(25)39-14-11-20(12-15-39)26-10-9-21-7-5-13-33-28(21)38-26;5-3(6,7)1(11)2(12)4(8,9)10/h4,6,8-10,16,19-20,23H,3,5,7,11-15,17-18H2,1-2H3,(H,33,38)(H,37,40)(H,41,42)(H,34,35,36);/t23-;/m0./s1
• InChIKey: XFWOZJBJSMTHBY-BQAIUKQQSA-N
• XLogP: 5.35
• TPSA: 192.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.74
LogP ≤ 5	5.35
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-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(3-methoxycarbonylanilino)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91342131) 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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](CC(=O)Nc2cccc(C(=O)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)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is XFWOZJBJSMTHBY-BQAIUKQQSA-N. The full InChI is InChI=1S/C32H39N7O5.C4F6O2/c1-3-25-29(34-18-23(31(41)42)17-27(40)37-24-8-4-6-22(16-24)32(43)44-2)35-19-36-30(25)39-14-11-20(12-15-39)26-10-9-21-7-5-13-33-28(21)38-26;5-3(6,7)1(11)2(12)4(8,9)10/h4,6,8-10,16,19-20,23H,3,5,7,11-15,17-18H2,1-2H3,(H,33,38)(H,37,40)(H,41,42)(H,34,35,36);/t23-;/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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 795.74 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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-methoxycarbonylanilino)-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91342131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).