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

C32H31F6N7O4 — CID 86610575

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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(OCc3ncccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H31F6N7O4/c1-4-21-15-23(28-24(7-8-27(44-28)47-3)45(21)30(46)48-5-2)43-29-41-16-25(49-17-26-39-9-6-10-40-26)22(42-29)13-18-11-19(31(33,34)35)14-20(12-18)32(36,37)38/h6-12,14,16,21,23H,4-5,13,15,17H2,1-3H3,(H,41,42,43)/t21-,23+/m1/s1
InChIKeyMYFFMUYCQVYFPK-GGAORHGYSA-N
MW691.63 g/mol
LogP7.18
Rot. Bonds10

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610575) has the molecular formula C32H31F6N7O4 and a molecular weight of 691.63 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610575
Molecular FormulaC32H31F6N7O4
Molecular Weight691.63 g/mol
Exact Mass691.23
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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(OCc3ncccn3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H31F6N7O4/c1-4-21-15-23(28-24(7-8-27(44-28)47-3)45(21)30(46)48-5-2)43-29-41-16-25(49-17-26-39-9-6-10-40-26)22(42-29)13-18-11-19(31(33,34)35)14-20(12-18)32(36,37)38/h6-12,14,16,21,23H,4-5,13,15,17H2,1-3H3,(H,41,42,43)/t21-,23+/m1/s1
InChIKeyMYFFMUYCQVYFPK-GGAORHGYSA-N
XLogP7.18
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610575) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)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(OCc3ncccn3)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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is MYFFMUYCQVYFPK-GGAORHGYSA-N. The full InChI is InChI=1S/C32H31F6N7O4/c1-4-21-15-23(28-24(7-8-27(44-28)47-3)45(21)30(46)48-5-2)43-29-41-16-25(49-17-26-39-9-6-10-40-26)22(42-29)13-18-11-19(31(33,34)35)14-20(12-18)32(36,37)38/h6-12,14,16,21,23H,4-5,13,15,17H2,1-3H3,(H,41,42,43)/t21-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyrimidin-2-ylmethoxy)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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 691.63 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 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-(pyrimidin-2-ylmethoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).