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

C31H33F6N5O4 — CID 86610609

IUPACethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILES[H]/N=C(\OCC)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H33F6N5O4/c1-5-22-15-23(26-24(8-9-25(41-26)44-4)42(22)29(43)46-7-3)40-28-18(13-19(16-39-28)27(38)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23,38H,5-7,10,15H2,1-4H3,(H,39,40)/b38-27-/t22-,23+/m1/s1
InChIKeyQAYSNSUTEVVBIU-RAKTYSAVSA-N
MW653.62 g/mol
LogP7.77
Rot. Bonds9

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

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610609) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610609
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILES[H]/N=C(\OCC)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H33F6N5O4/c1-5-22-15-23(26-24(8-9-25(41-26)44-4)42(22)29(43)46-7-3)40-28-18(13-19(16-39-28)27(38)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23,38H,5-7,10,15H2,1-4H3,(H,39,40)/b38-27-/t22-,23+/m1/s1
InChIKeyQAYSNSUTEVVBIU-RAKTYSAVSA-N
XLogP7.77
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610609) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is [H]/N=C(\OCC)c1cnc(N[C@H]2C[C@@H](CC)N(C(=O)OCC)c3ccc(OC)nc32)c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is QAYSNSUTEVVBIU-RAKTYSAVSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-5-22-15-23(26-24(8-9-25(41-26)44-4)42(22)29(43)46-7-3)40-28-18(13-19(16-39-28)27(38)45-6-2)10-17-11-20(30(32,33)34)14-21(12-17)31(35,36)37/h8-9,11-14,16,22-23,38H,5-7,10,15H2,1-4H3,(H,39,40)/b38-27-/t22-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 653.62 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(C-ethoxycarbonimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).