N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide

C22H25F3N4O — CID 67181160

IUPACN-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
SMILESCCn1ncc(C(C)NC(=O)c2cccc3ccc(C(C)(C)C(F)(F)F)nc23)c1C
InChIInChI=1S/C22H25F3N4O/c1-6-29-14(3)17(12-26-29)13(2)27-20(30)16-9-7-8-15-10-11-18(28-19(15)16)21(4,5)22(23,24)25/h7-13H,6H2,1-5H3,(H,27,30)
InChIKeyBTSFKBYRNXQEAH-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.09
Rot. Bonds5

About N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide

N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide (PubChem CID 67181160) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
PubChem CID67181160
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC NameN-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
SMILESCCn1ncc(C(C)NC(=O)c2cccc3ccc(C(C)(C)C(F)(F)F)nc23)c1C
InChIInChI=1S/C22H25F3N4O/c1-6-29-14(3)17(12-26-29)13(2)27-20(30)16-9-7-8-15-10-11-18(28-19(15)16)21(4,5)22(23,24)25/h7-13H,6H2,1-5H3,(H,27,30)
InChIKeyBTSFKBYRNXQEAH-UHFFFAOYSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide 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 N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?
The IUPAC name of N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide (CID 67181160) is N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide.
What is the SMILES notation for N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?
The canonical SMILES for N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide is CCn1ncc(C(C)NC(=O)c2cccc3ccc(C(C)(C)C(F)(F)F)nc23)c1C.
What is the InChIKey of N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?
The InChIKey is BTSFKBYRNXQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-6-29-14(3)17(12-26-29)13(2)27-20(30)16-9-7-8-15-10-11-18(28-19(15)16)21(4,5)22(23,24)25/h7-13H,6H2,1-5H3,(H,27,30).
What are the key properties of N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide?
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide is sourced from PubChem (CID 67181160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).