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

C32H36F6N6O4 — CID 87546883

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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(N3CCC(O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H36F6N6O4/c1-4-21-16-24(28-25(6-7-27(42-28)47-3)44(21)30(46)48-5-2)41-29-39-17-26(43-10-8-22(45)9-11-43)23(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h6-7,12-13,15,17,21-22,24,45H,4-5,8-11,14,16H2,1-3H3,(H,39,40,41)/t21-,24+/m1/s1
InChIKeyNHHDJSHTVJTLKR-QPPBQGQZSA-N
MW682.67 g/mol
LogP6.77
Rot. Bonds8

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87546883) has the molecular formula C32H36F6N6O4 and a molecular weight of 682.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87546883
Molecular FormulaC32H36F6N6O4
Molecular Weight682.67 g/mol
Exact Mass682.27
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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(N3CCC(O)CC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H36F6N6O4/c1-4-21-16-24(28-25(6-7-27(42-28)47-3)44(21)30(46)48-5-2)41-29-39-17-26(43-10-8-22(45)9-11-43)23(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h6-7,12-13,15,17,21-22,24,45H,4-5,8-11,14,16H2,1-3H3,(H,39,40,41)/t21-,24+/m1/s1
InChIKeyNHHDJSHTVJTLKR-QPPBQGQZSA-N
XLogP6.77
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87546883) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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(N3CCC(O)CC3)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is NHHDJSHTVJTLKR-QPPBQGQZSA-N. The full InChI is InChI=1S/C32H36F6N6O4/c1-4-21-16-24(28-25(6-7-27(42-28)47-3)44(21)30(46)48-5-2)41-29-39-17-26(43-10-8-22(45)9-11-43)23(40-29)14-18-12-19(31(33,34)35)15-20(13-18)32(36,37)38/h6-7,12-13,15,17,21-22,24,45H,4-5,8-11,14,16H2,1-3H3,(H,39,40,41)/t21-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 682.67 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87546883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).