2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid

C22H23F3N4O3 — CID 67181242

IUPAC2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid
SMILESCc1c(C(C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)cnn1CC(=O)O
InChIInChI=1S/C22H23F3N4O3/c1-12(16-10-26-29(13(16)2)11-19(30)31)27-20(32)15-5-7-17-14(9-15)6-8-18(28-17)21(3,4)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyLLPQXWLGZAACIC-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.16
Rot. Bonds6

About 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid

2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid (PubChem CID 67181242) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid
PubChem CID67181242
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid
SMILESCc1c(C(C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)cnn1CC(=O)O
InChIInChI=1S/C22H23F3N4O3/c1-12(16-10-26-29(13(16)2)11-19(30)31)27-20(32)15-5-7-17-14(9-15)6-8-18(28-17)21(3,4)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyLLPQXWLGZAACIC-UHFFFAOYSA-N
XLogP4.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946589
N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946763
N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 57433305
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
CID 67181160
N-[1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]ethyl]-2-methylquinoline-6-carboxamide
CID 143673029
N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
CID 87300784
N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
CID 59544185
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide
CID 59544180
2-[4-[1-(ethylamino)ethyl]-5-methylpyrazol-1-yl]acetic acid
CID 63277012
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19467077
N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide
CID 24794649
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid (CID 67181242) is 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid is Cc1c(C(C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)cnn1CC(=O)O.
What is the InChIKey of 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid?
The InChIKey is LLPQXWLGZAACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-12(16-10-26-29(13(16)2)11-19(30)31)27-20(32)15-5-7-17-14(9-15)6-8-18(28-17)21(3,4)22(23,24)25/h5-10,12H,11H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid?
2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid has a molecular weight of 448.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 67181242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).