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

C35H32F6N6O5 — CID 87545885

IUPACethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)c(N=C=O)n2)C[C@H]1CC
InChIInChI=1S/C35H32F6N6O5/c1-4-24-16-25(30-26(11-12-28(45-30)50-3)47(24)33(49)51-5-2)44-29(21-13-22(34(36,37)38)15-23(14-21)35(39,40)41)32-42-17-27(31(46-32)43-19-48)52-18-20-9-7-6-8-10-20/h6-15,17,24-25,29,44H,4-5,16,18H2,1-3H3/t24-,25+,29?/m1/s1
InChIKeyOOAMZCOZJCHEOV-SYXMPNKISA-N
MW730.67 g/mol
LogP8.03
Rot. Bonds11

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

ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87545885) has the molecular formula C35H32F6N6O5 and a molecular weight of 730.67 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87545885
Molecular FormulaC35H32F6N6O5
Molecular Weight730.67 g/mol
Exact Mass730.23
IUPAC Nameethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)c(N=C=O)n2)C[C@H]1CC
InChIInChI=1S/C35H32F6N6O5/c1-4-24-16-25(30-26(11-12-28(45-30)50-3)47(24)33(49)51-5-2)44-29(21-13-22(34(36,37)38)15-23(14-21)35(39,40)41)32-42-17-27(31(46-32)43-19-48)52-18-20-9-7-6-8-10-20/h6-15,17,24-25,29,44H,4-5,16,18H2,1-3H3/t24-,25+,29?/m1/s1
InChIKeyOOAMZCOZJCHEOV-SYXMPNKISA-N
XLogP8.03
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.67
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]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-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87545885) is ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)c(N=C=O)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is OOAMZCOZJCHEOV-SYXMPNKISA-N. The full InChI is InChI=1S/C35H32F6N6O5/c1-4-24-16-25(30-26(11-12-28(45-30)50-3)47(24)33(49)51-5-2)44-29(21-13-22(34(36,37)38)15-23(14-21)35(39,40)41)32-42-17-27(31(46-32)43-19-48)52-18-20-9-7-6-8-10-20/h6-15,17,24-25,29,44H,4-5,16,18H2,1-3H3/t24-,25+,29?/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 730.67 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]-(4-isocyanato-5-phenylmethoxypyrimidin-2-yl)methyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87545885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).