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

C39H48F6N6O8 — CID 87547313

IUPACethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(=O)N(CCOC)CCOC)nc32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H48F6N6O8/c1-6-27-22-30(34-31(51(27)37(54)58-8-3)12-11-28(47-34)35(53)50(13-16-55-4)14-17-56-5)49-36-46-23-32(59-15-9-10-33(52)57-7-2)29(48-36)20-24-18-25(38(40,41)42)21-26(19-24)39(43,44)45/h11-12,18-19,21,23,27,30H,6-10,13-17,20,22H2,1-5H3,(H,46,48,49)/t27-,30+/m1/s1
InChIKeyCTRYLVNVLVGJGU-OFSOJUDTSA-N
MW842.83 g/mol
LogP7.26
Rot. Bonds19

About ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 87547313) has the molecular formula C39H48F6N6O8 and a molecular weight of 842.83 g/mol. Its IUPAC name is ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID87547313
Molecular FormulaC39H48F6N6O8
Molecular Weight842.83 g/mol
Exact Mass842.34
IUPAC Nameethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(=O)N(CCOC)CCOC)nc32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H48F6N6O8/c1-6-27-22-30(34-31(51(27)37(54)58-8-3)12-11-28(47-34)35(53)50(13-16-55-4)14-17-56-5)49-36-46-23-32(59-15-9-10-33(52)57-7-2)29(48-36)20-24-18-25(38(40,41)42)21-26(19-24)39(43,44)45/h11-12,18-19,21,23,27,30H,6-10,13-17,20,22H2,1-5H3,(H,46,48,49)/t27-,30+/m1/s1
InChIKeyCTRYLVNVLVGJGU-OFSOJUDTSA-N
XLogP7.26
TPSA154.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.83
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-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)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 87547313) is ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)CCCOc1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(C(=O)N(CCOC)CCOC)nc32)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is CTRYLVNVLVGJGU-OFSOJUDTSA-N. The full InChI is InChI=1S/C39H48F6N6O8/c1-6-27-22-30(34-31(51(27)37(54)58-8-3)12-11-28(47-34)35(53)50(13-16-55-4)14-17-56-5)49-36-46-23-32(59-15-9-10-33(52)57-7-2)29(48-36)20-24-18-25(38(40,41)42)21-26(19-24)39(43,44)45/h11-12,18-19,21,23,27,30H,6-10,13-17,20,22H2,1-5H3,(H,46,48,49)/t27-,30+/m1/s1.
What are the key properties of ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 842.83 g/mol, XLogP of 7.26, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-6-[bis(2-methoxyethyl)carbamoyl]-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 87547313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).