2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid

C25H26F2N2O3 — CID 177167349

IUPAC2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(C3CCCOC3)c(C(F)F)nc2c1
InChIInChI=1S/C25H26F2N2O3/c1-14-10-18(15(2)28-21-8-4-3-7-17(21)25(30)31)20-12-19(16-6-5-9-32-13-16)23(24(26)27)29-22(20)11-14/h3-4,7-8,10-12,15-16,24,28H,5-6,9,13H2,1-2H3,(H,30,31)
InChIKeyQUDYSEJJHJASRK-UHFFFAOYSA-N
MW440.49 g/mol
LogP6.25
Rot. Bonds6

About 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid

2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid (PubChem CID 177167349) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
PubChem CID177167349
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(C3CCCOC3)c(C(F)F)nc2c1
InChIInChI=1S/C25H26F2N2O3/c1-14-10-18(15(2)28-21-8-4-3-7-17(21)25(30)31)20-12-19(16-6-5-9-32-13-16)23(24(26)27)29-22(20)11-14/h3-4,7-8,10-12,15-16,24,28H,5-6,9,13H2,1-2H3,(H,30,31)
InChIKeyQUDYSEJJHJASRK-UHFFFAOYSA-N
XLogP6.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 177167522
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473
2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
CID 177167376
2-[1-[8-methyl-4-[(3R)-oxolan-3-yl]-[1]benzofuro[3,2-b]pyridin-6-yl]ethylamino]benzoic acid
CID 177366706
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[1-(4-cyclopentyl-8-methyl-[1]benzofuro[3,2-c]pyridazin-6-yl)ethylamino]benzoic acid
CID 177366895
2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid (CID 177167349) is 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(C3CCCOC3)c(C(F)F)nc2c1.
What is the InChIKey of 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid?
The InChIKey is QUDYSEJJHJASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-14-10-18(15(2)28-21-8-4-3-7-17(21)25(30)31)20-12-19(16-6-5-9-32-13-16)23(24(26)27)29-22(20)11-14/h3-4,7-8,10-12,15-16,24,28H,5-6,9,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid?
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid has a molecular weight of 440.49 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 177167349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).