4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide

C23H21F3N6O2 — CID 122431582

IUPAC4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccnc(C(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-12-17(14-7-9-27-20(11-14)23(24,25)26)31-18-10-15(5-6-16(18)19)22(33)28-8-3-4-21-29-13-30-32-21/h5-7,9-13H,2-4,8H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyVJONLVZIPNPMEN-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.20
Rot. Bonds8

About 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide

4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide (PubChem CID 122431582) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide
PubChem CID122431582
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccnc(C(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H21F3N6O2/c1-2-34-19-12-17(14-7-9-27-20(11-14)23(24,25)26)31-18-10-15(5-6-16(18)19)22(33)28-8-3-4-21-29-13-30-32-21/h5-7,9-13H,2-4,8H2,1H3,(H,28,33)(H,29,30,32)
InChIKeyVJONLVZIPNPMEN-UHFFFAOYSA-N
XLogP4.20
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide with MolForge

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Related Compounds

US11866436, Example 175
CID 164915296
N-[(3-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 11567821
N-[(2-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137654557
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71246640
N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
CID 71247125
5-fluoro-N-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247229
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-4-pyridinyl)amino]quinazoline-7-carboxamide
CID 71247512
5-Fluoro-2-[(oxetan-3-ylmethyl)-amino]-quinazoline-7-carboxylic acid [(S)-(3-fluoro-4-methoxy-phenyl)-(1-methyl-1H-pyrazol-4-yl)-methyl]-amide
CID 71247692
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247707
N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]-2-[[(3R,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
CID 71247850
5-Fluoro-2-(3-fluoro-propylamino)-quinazoline-7-carboxylic acid [(S)-(3-fluoro-4-methoxy-phenyl)-(1-methyl-1H-pyrazol-4-yl)-methyl]-amide
CID 71247882

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide (CID 122431582) is 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide is CCOc1cc(-c2ccnc(C(F)(F)F)c2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide?
The InChIKey is VJONLVZIPNPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-2-34-19-12-17(14-7-9-27-20(11-14)23(24,25)26)31-18-10-15(5-6-16(18)19)22(33)28-8-3-4-21-29-13-30-32-21/h5-7,9-13H,2-4,8H2,1H3,(H,28,33)(H,29,30,32).
What are the key properties of 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide?
4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2-[2-(trifluoromethyl)-4-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).