ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

C26H32F6N6O2 — CID 143252053

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/NC)CC1CC
InChIInChI=1S/C26H32F6N6O2/c1-6-19-12-21(20-8-14(3)35-15(4)22(20)38(19)24(39)40-7-2)37(23(33)36-34-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h8-11,19,21,34H,6-7,12-13H2,1-5H3,(H2,33,36)
InChIKeyOZVBRUIWBFOHGT-UHFFFAOYSA-N
MW574.57 g/mol
LogP5.87
Rot. Bonds6

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 143252053) has the molecular formula C26H32F6N6O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID143252053
Molecular FormulaC26H32F6N6O2
Molecular Weight574.57 g/mol
Exact Mass574.25
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/NC)CC1CC
InChIInChI=1S/C26H32F6N6O2/c1-6-19-12-21(20-8-14(3)35-15(4)22(20)38(19)24(39)40-7-2)37(23(33)36-34-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h8-11,19,21,34H,6-7,12-13H2,1-5H3,(H2,33,36)
InChIKeyOZVBRUIWBFOHGT-UHFFFAOYSA-N
XLogP5.87
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-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 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 143252053) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)/C(N)=N/NC)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is OZVBRUIWBFOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6N6O2/c1-6-19-12-21(20-8-14(3)35-15(4)22(20)38(19)24(39)40-7-2)37(23(33)36-34-5)13-16-9-17(25(27,28)29)11-18(10-16)26(30,31)32/h8-11,19,21,34H,6-7,12-13H2,1-5H3,(H2,33,36).
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 574.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 143252053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).