[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate

C27H18F3N3O2S — CID 67001821

IUPAC[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4ccsc4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H18F3N3O2S/c28-27(29,30)26(34)35-25-21-12-20(17-4-2-1-3-5-17)23(18-8-6-16(13-31)7-9-18)33-24(21)22(14-32-25)19-10-11-36-15-19/h1-12,14-15H,13,31H2
InChIKeyITOHDUCFIWJGTC-UHFFFAOYSA-N
MW505.52 g/mol
LogP6.62
Rot. Bonds5

About [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate

[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 67001821) has the molecular formula C27H18F3N3O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
PubChem CID67001821
Molecular FormulaC27H18F3N3O2S
Molecular Weight505.52 g/mol
Exact Mass505.11
IUPAC Name[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4ccsc4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H18F3N3O2S/c28-27(29,30)26(34)35-25-21-12-20(17-4-2-1-3-5-17)23(18-8-6-16(13-31)7-9-18)33-24(21)22(14-32-25)19-10-11-36-15-19/h1-12,14-15H,13,31H2
InChIKeyITOHDUCFIWJGTC-UHFFFAOYSA-N
XLogP6.62
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (CID 67001821) is [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is NCc1ccc(-c2nc3c(-c4ccsc4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is ITOHDUCFIWJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O2S/c28-27(29,30)26(34)35-25-21-12-20(17-4-2-1-3-5-17)23(18-8-6-16(13-31)7-9-18)33-24(21)22(14-32-25)19-10-11-36-15-19/h1-12,14-15H,13,31H2.
What are the key properties of [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 505.52 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).