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

C34H34F6N6O4 — CID 87547283

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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(OCCc3ccccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H34F6N6O4/c1-4-24-18-26(30-27(9-10-29(45-30)48-3)46(24)32(47)49-5-2)44-31-42-19-28(50-13-11-23-8-6-7-12-41-23)25(43-31)16-20-14-21(33(35,36)37)17-22(15-20)34(38,39)40/h6-10,12,14-15,17,19,24,26H,4-5,11,13,16,18H2,1-3H3,(H,42,43,44)/t24-,26+/m1/s1
InChIKeyHOIZABOKPVZPFP-RSXGOPAZSA-N
MW704.67 g/mol
LogP7.82
Rot. Bonds11

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547283) has the molecular formula C34H34F6N6O4 and a molecular weight of 704.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547283
Molecular FormulaC34H34F6N6O4
Molecular Weight704.67 g/mol
Exact Mass704.25
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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(OCCc3ccccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C34H34F6N6O4/c1-4-24-18-26(30-27(9-10-29(45-30)48-3)46(24)32(47)49-5-2)44-31-42-19-28(50-13-11-23-8-6-7-12-41-23)25(43-31)16-20-14-21(33(35,36)37)17-22(15-20)34(38,39)40/h6-10,12,14-15,17,19,24,26H,4-5,11,13,16,18H2,1-3H3,(H,42,43,44)/t24-,26+/m1/s1
InChIKeyHOIZABOKPVZPFP-RSXGOPAZSA-N
XLogP7.82
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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-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-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547283) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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-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-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(OCCc3ccccn3)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-pyridin-2-ylethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is HOIZABOKPVZPFP-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H34F6N6O4/c1-4-24-18-26(30-27(9-10-29(45-30)48-3)46(24)32(47)49-5-2)44-31-42-19-28(50-13-11-23-8-6-7-12-41-23)25(43-31)16-20-14-21(33(35,36)37)17-22(15-20)34(38,39)40/h6-10,12,14-15,17,19,24,26H,4-5,11,13,16,18H2,1-3H3,(H,42,43,44)/t24-,26+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(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-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 704.67 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-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 87547283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).