N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

C23H18F3N5O2 — CID 118273577

IUPACN-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NCCNc1ccccn1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C23H18F3N5O2/c24-23(25,26)16-5-9-21(30-14-16)33-17-6-8-18-15(13-17)4-7-19(31-18)22(32)29-12-11-28-20-3-1-2-10-27-20/h1-10,13-14H,11-12H2,(H,27,28)(H,29,32)
InChIKeyBFMOLTYNWZTRKD-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.68
Rot. Bonds7

About N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide

N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (PubChem CID 118273577) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
PubChem CID118273577
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC NameN-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide
SMILESO=C(NCCNc1ccccn1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
InChIInChI=1S/C23H18F3N5O2/c24-23(25,26)16-5-9-21(30-14-16)33-17-6-8-18-15(13-17)4-7-19(31-18)22(32)29-12-11-28-20-3-1-2-10-27-20/h1-10,13-14H,11-12H2,(H,27,28)(H,29,32)
InChIKeyBFMOLTYNWZTRKD-UHFFFAOYSA-N
XLogP4.68
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The IUPAC name of N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide (CID 118273577) is N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is O=C(NCCNc1ccccn1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1.
What is the InChIKey of N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
The InChIKey is BFMOLTYNWZTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c24-23(25,26)16-5-9-21(30-14-16)33-17-6-8-18-15(13-17)4-7-19(31-18)22(32)29-12-11-28-20-3-1-2-10-27-20/h1-10,13-14H,11-12H2,(H,27,28)(H,29,32).
What are the key properties of N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide?
N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyridin-2-ylamino)ethyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinoline-2-carboxamide is sourced from PubChem (CID 118273577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).