4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid

C32H34F6N6O6 — CID 58808432

About 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid

4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 58808432) has the molecular formula C32H34F6N6O6 and a molecular weight of 712.65 g/mol. Its IUPAC name is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 58808432
• Molecular Formula: C32H34F6N6O6
• Molecular Weight: 712.65 g/mol
• Exact Mass: 712.24
• IUPAC Name: 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C(=O)CCC(=O)O)cn2)C[C@H]1CC
• InChI: InChI=1S/C32H34F6N6O6/c1-5-21-14-24(28-23(7-8-25(41-28)49-4)44(21)30(48)50-6-2)43(17-18-11-19(31(33,34)35)13-20(12-18)32(36,37)38)29-39-15-22(16-40-29)42(3)26(45)9-10-27(46)47/h7-8,11-13,15-16,21,24H,5-6,9-10,14,17H2,1-4H3,(H,46,47)/t21-,24+/m1/s1
• InChIKey: NNVDDHIMWLWNIM-QPPBQGQZSA-N
• XLogP: 6.64
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.65
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid (CID 58808432) is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C(=O)CCC(=O)O)cn2)C[C@H]1CC.

What is the InChIKey of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid?

The InChIKey is NNVDDHIMWLWNIM-QPPBQGQZSA-N. The full InChI is InChI=1S/C32H34F6N6O6/c1-5-21-14-24(28-23(7-8-25(41-28)49-4)44(21)30(48)50-6-2)43(17-18-11-19(31(33,34)35)13-20(12-18)32(36,37)38)29-39-15-22(16-40-29)42(3)26(45)9-10-27(46)47/h7-8,11-13,15-16,21,24H,5-6,9-10,14,17H2,1-4H3,(H,46,47)/t21-,24+/m1/s1.

What are the key properties of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid?

4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 712.65 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58808432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).