3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide

C28H18F3N5O3 — CID 59375523

IUPAC3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
SMILESNC(=O)C#Cc1c[nH]c(=O)c2c1nc(NCc1ccccn1)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C28H18F3N5O3/c29-28(30,31)39-20-8-4-16(5-9-20)17-6-10-21-22(13-17)24-25(18(7-11-23(32)37)14-35-27(24)38)36-26(21)34-15-19-3-1-2-12-33-19/h1-6,8-10,12-14H,15H2,(H2,32,37)(H,34,36)(H,35,38)
InChIKeyJLDXSOVKYWYOCB-UHFFFAOYSA-N
MW529.48 g/mol
LogP4.49
Rot. Bonds5

About 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide

3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide (PubChem CID 59375523) has the molecular formula C28H18F3N5O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
PubChem CID59375523
Molecular FormulaC28H18F3N5O3
Molecular Weight529.48 g/mol
Exact Mass529.14
IUPAC Name3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
SMILESNC(=O)C#Cc1c[nH]c(=O)c2c1nc(NCc1ccccn1)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C28H18F3N5O3/c29-28(30,31)39-20-8-4-16(5-9-20)17-6-10-21-22(13-17)24-25(18(7-11-23(32)37)14-35-27(24)38)36-26(21)34-15-19-3-1-2-12-33-19/h1-6,8-10,12-14H,15H2,(H2,32,37)(H,34,36)(H,35,38)
InChIKeyJLDXSOVKYWYOCB-UHFFFAOYSA-N
XLogP4.49
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The IUPAC name of 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide (CID 59375523) is 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide.
What is the SMILES notation for 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The canonical SMILES for 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide is NC(=O)C#Cc1c[nH]c(=O)c2c1nc(NCc1ccccn1)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The InChIKey is JLDXSOVKYWYOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O3/c29-28(30,31)39-20-8-4-16(5-9-20)17-6-10-21-22(13-17)24-25(18(7-11-23(32)37)14-35-27(24)38)36-26(21)34-15-19-3-1-2-12-33-19/h1-6,8-10,12-14H,15H2,(H2,32,37)(H,34,36)(H,35,38).
What are the key properties of 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide has a molecular weight of 529.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-6-(pyridin-2-ylmethylamino)-9-[4-(trifluoromethoxy)phenyl]-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide is sourced from PubChem (CID 59375523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).