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

C33H32F6N6O4 — CID 86610597

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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(-c3cncc(CO)c3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C33H32F6N6O4/c1-4-23-13-26(29-27(6-7-28(44-29)48-3)45(23)31(47)49-5-2)43-30-41-16-24(20-8-19(17-46)14-40-15-20)25(42-30)11-18-9-21(32(34,35)36)12-22(10-18)33(37,38)39/h6-10,12,14-16,23,26,46H,4-5,11,13,17H2,1-3H3,(H,41,42,43)/t23-,26+/m1/s1
InChIKeyHEQRSPHEHBGMDN-BVAGGSTKSA-N
MW690.65 g/mol
LogP7.36
Rot. Bonds9

About ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610597) has the molecular formula C33H32F6N6O4 and a molecular weight of 690.65 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610597
Molecular FormulaC33H32F6N6O4
Molecular Weight690.65 g/mol
Exact Mass690.24
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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(-c3cncc(CO)c3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C33H32F6N6O4/c1-4-23-13-26(29-27(6-7-28(44-29)48-3)45(23)31(47)49-5-2)43-30-41-16-24(20-8-19(17-46)14-40-15-20)25(42-30)11-18-9-21(32(34,35)36)12-22(10-18)33(37,38)39/h6-10,12,14-16,23,26,46H,4-5,11,13,17H2,1-3H3,(H,41,42,43)/t23-,26+/m1/s1
InChIKeyHEQRSPHEHBGMDN-BVAGGSTKSA-N
XLogP7.36
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610597) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]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(-c3cncc(CO)c3)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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is HEQRSPHEHBGMDN-BVAGGSTKSA-N. The full InChI is InChI=1S/C33H32F6N6O4/c1-4-23-13-26(29-27(6-7-28(44-29)48-3)45(23)31(47)49-5-2)43-30-41-16-24(20-8-19(17-46)14-40-15-20)25(42-30)11-18-9-21(32(34,35)36)12-22(10-18)33(37,38)39/h6-10,12,14-16,23,26,46H,4-5,11,13,17H2,1-3H3,(H,41,42,43)/t23-,26+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[5-(hydroxymethyl)-3-pyridinyl]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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 690.65 g/mol, XLogP of 7.36, 9 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-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).