ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C32H34F6N6O7 — CID 86610622

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610622) has the molecular formula C32H34F6N6O7 and a molecular weight of 728.65 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86610622
• Molecular Formula: C32H34F6N6O7
• Molecular Weight: 728.65 g/mol
• Exact Mass: 728.24
• IUPAC Name: ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(=O)NC(CO)C(=O)OC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
• InChI: InChI=1S/C32H34F6N6O7/c1-5-19-13-22(26-24(7-8-25(43-26)49-3)44(19)30(48)51-6-2)42-29-39-14-20(27(46)40-23(15-45)28(47)50-4)21(41-29)11-16-9-17(31(33,34)35)12-18(10-16)32(36,37)38/h7-10,12,14,19,22-23,45H,5-6,11,13,15H2,1-4H3,(H,40,46)(H,39,41,42)/t19-,22+,23?/m1/s1
• InChIKey: PEMIBMKANOXEJD-BSJAROSPSA-N
• XLogP: 5.07
• TPSA: 165.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610622) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(=O)NC(CO)C(=O)OC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.

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

The InChIKey is PEMIBMKANOXEJD-BSJAROSPSA-N. The full InChI is InChI=1S/C32H34F6N6O7/c1-5-19-13-22(26-24(7-8-25(43-26)49-3)44(19)30(48)51-6-2)42-29-39-14-20(27(46)40-23(15-45)28(47)50-4)21(41-29)11-16-9-17(31(33,34)35)12-18(10-16)32(36,37)38/h7-10,12,14,19,22-23,45H,5-6,11,13,15H2,1-4H3,(H,40,46)(H,39,41,42)/t19-,22+,23?/m1/s1.

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 728.65 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).