N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide

C30H30F4N6O2 — CID 171645537

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=CC=NC2C=C/C(=C3\NC=CNC3C(F)(F)F)C=C12
InChIInChI=1S/C30H30F4N6O2/c1-17-11-19(13-26(41)39-20-15-38-40(16-20)29(2,3)4)22(31)14-25(17)42-24-7-8-35-23-6-5-18(12-21(23)24)27-28(30(32,33)34)37-10-9-36-27/h5-12,14-16,23,28,36-37H,13H2,1-4H3,(H,39,41)/b27-18+
InChIKeyWBCFECXZPGXLSS-OVVQPSECSA-N
MW582.60 g/mol
LogP5.33
Rot. Bonds5

About N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide (PubChem CID 171645537) has the molecular formula C30H30F4N6O2 and a molecular weight of 582.60 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide
PubChem CID171645537
Molecular FormulaC30H30F4N6O2
Molecular Weight582.60 g/mol
Exact Mass582.24
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=CC=NC2C=C/C(=C3\NC=CNC3C(F)(F)F)C=C12
InChIInChI=1S/C30H30F4N6O2/c1-17-11-19(13-26(41)39-20-15-38-40(16-20)29(2,3)4)22(31)14-25(17)42-24-7-8-35-23-6-5-18(12-21(23)24)27-28(30(32,33)34)37-10-9-36-27/h5-12,14-16,23,28,36-37H,13H2,1-4H3,(H,39,41)/b27-18+
InChIKeyWBCFECXZPGXLSS-OVVQPSECSA-N
XLogP5.33
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide 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-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide (CID 171645537) is N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1OC1=CC=NC2C=C/C(=C3\NC=CNC3C(F)(F)F)C=C12.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide?
The InChIKey is WBCFECXZPGXLSS-OVVQPSECSA-N. The full InChI is InChI=1S/C30H30F4N6O2/c1-17-11-19(13-26(41)39-20-15-38-40(16-20)29(2,3)4)22(31)14-25(17)42-24-7-8-35-23-6-5-18(12-21(23)24)27-28(30(32,33)34)37-10-9-36-27/h5-12,14-16,23,28,36-37H,13H2,1-4H3,(H,39,41)/b27-18+.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide has a molecular weight of 582.60 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-5-methyl-4-[[(6E)-6-[2-(trifluoromethyl)-2,4-dihydro-1H-pyrazin-3-ylidene]-8aH-quinolin-4-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 171645537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).