(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C28H26F9N5O5 — CID 90828526

About (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 90828526) has the molecular formula C28H26F9N5O5 and a molecular weight of 683.53 g/mol. Its IUPAC name is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• PubChem CID: 90828526
• Molecular Formula: C28H26F9N5O5
• Molecular Weight: 683.53 g/mol
• Exact Mass: 683.18
• IUPAC Name: (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C28H26F9N5O5/c1-2-16-9-19(23-20(42(16)25(45)46)3-4-22(41-23)28(35,36)37)40-24-38-10-21(47-12-17(44)11-43)18(39-24)7-13-5-14(26(29,30)31)8-15(6-13)27(32,33)34/h3-6,8,10,16-17,19,43-44H,2,7,9,11-12H2,1H3,(H,45,46)(H,38,39,40)/t16-,17?,19+/m1/s1
• InChIKey: GQVLAPHRJSYRTQ-HHBDYARMSA-N
• XLogP: 6.07
• TPSA: 140.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.53
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 90828526) is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

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

The canonical SMILES for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is CC[C@@H]1C[C@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(C(F)(F)F)ccc2N1C(=O)O.

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

The InChIKey is GQVLAPHRJSYRTQ-HHBDYARMSA-N. The full InChI is InChI=1S/C28H26F9N5O5/c1-2-16-9-19(23-20(42(16)25(45)46)3-4-22(41-23)28(35,36)37)40-24-38-10-21(47-12-17(44)11-43)18(39-24)7-13-5-14(26(29,30)31)8-15(6-13)27(32,33)34/h3-6,8,10,16-17,19,43-44H,2,7,9,11-12H2,1H3,(H,45,46)(H,38,39,40)/t16-,17?,19+/m1/s1.

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

(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 683.53 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 90828526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).