Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C₃₄H₄₀F₆N₈O₃ — CID 86610660

About Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610660) has the molecular formula C₃₄H₄₀F₆N₈O₃ and a molecular weight of 722.74 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86610660
• Molecular Formula: C₃₄H₄₀F₆N₈O₃
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.31
• IUPAC Name: ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(N(C)C)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(C)=O)CC3)cn2)C[C@H]1CC
• InChI: InChI=1S/C34H40F6N8O3/c1-6-24-17-26(30-27(48(24)32(50)51-7-2)8-9-28(44-30)45(4)5)43-29(21-14-22(33(35,36)37)16-23(15-21)34(38,39)40)31-41-18-25(19-42-31)47-12-10-46(11-13-47)20(3)49/h8-9,14-16,18-19,24,26,29,43H,6-7,10-13,17H2,1-5H3/t24-,26+,29?/m1/s1
• InChIKey: KBLMTYLOVQJNTL-GCLVRZPLSA-N
• XLogP: 6.21
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610660) is ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(N(C)C)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(C)=O)CC3)cn2)C[C@H]1CC.

What is the InChIKey of Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is KBLMTYLOVQJNTL-GCLVRZPLSA-N. The full InChI is InChI=1S/C34H40F6N8O3/c1-6-24-17-26(30-27(48(24)32(50)51-7-2)8-9-28(44-30)45(4)5)43-29(21-14-22(33(35,36)37)16-23(15-21)34(38,39)40)31-41-18-25(19-42-31)47-12-10-46(11-13-47)20(3)49/h8-9,14-16,18-19,24,26,29,43H,6-7,10-13,17H2,1-5H3/t24-,26+,29?/m1/s1.

What are the key properties of Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 722.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2R,4S)-4-[[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86610660 — identifiers, structure, computed properties (public domain)

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