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

C34H34F6N6O5 — CID 87546214

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(OCC(O)c3ccccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H34F6N6O5/c1-4-22-16-25(30-26(9-10-29(45-30)49-3)46(22)32(48)50-5-2)44-31-42-17-28(51-18-27(47)23-8-6-7-11-41-23)24(43-31)14-19-12-20(33(35,36)37)15-21(13-19)34(38,39)40/h6-13,15,17,22,25,27,47H,4-5,14,16,18H2,1-3H3,(H,42,43,44)/t22-,25+,27?/m1/s1
InChIKeyOEUDTZOYZYUWIO-VHHDRZGZSA-N
MW720.67 g/mol
LogP7.31
Rot. Bonds11

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)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-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87546214) has the molecular formula C34H34F6N6O5 and a molecular weight of 720.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87546214
Molecular FormulaC34H34F6N6O5
Molecular Weight720.67 g/mol
Exact Mass720.25
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(OCC(O)c3ccccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H34F6N6O5/c1-4-22-16-25(30-26(9-10-29(45-30)49-3)46(22)32(48)50-5-2)44-31-42-17-28(51-18-27(47)23-8-6-7-11-41-23)24(43-31)14-19-12-20(33(35,36)37)15-21(13-19)34(38,39)40/h6-13,15,17,22,25,27,47H,4-5,14,16,18H2,1-3H3,(H,42,43,44)/t22-,25+,27?/m1/s1
InChIKeyOEUDTZOYZYUWIO-VHHDRZGZSA-N
XLogP7.31
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.67
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)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-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87546214) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)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-(2-hydroxy-2-pyridin-2-ylethoxy)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-(2-hydroxy-2-pyridin-2-ylethoxy)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(OCC(O)c3ccccn3)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-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is OEUDTZOYZYUWIO-VHHDRZGZSA-N. The full InChI is InChI=1S/C34H34F6N6O5/c1-4-22-16-25(30-26(9-10-29(45-30)49-3)46(22)32(48)50-5-2)44-31-42-17-28(51-18-27(47)23-8-6-7-11-41-23)24(43-31)14-19-12-20(33(35,36)37)15-21(13-19)34(38,39)40/h6-13,15,17,22,25,27,47H,4-5,14,16,18H2,1-3H3,(H,42,43,44)/t22-,25+,27?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)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-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 720.67 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-hydroxy-2-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87546214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).