2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid

C24H20F2N4O2 — CID 177167473

IUPAC2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(-c3ccnnc3)c(C(F)F)nc2c1
InChIInChI=1S/C24H20F2N4O2/c1-13-9-17(14(2)29-20-6-4-3-5-16(20)24(31)32)19-11-18(15-7-8-27-28-12-15)22(23(25)26)30-21(19)10-13/h3-12,14,23,29H,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyKHJKTQDZBIXSFF-CQSZACIVSA-N
MW434.45 g/mol
LogP5.81
Rot. Bonds6

About 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid (PubChem CID 177167473) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
PubChem CID177167473
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(-c3ccnnc3)c(C(F)F)nc2c1
InChIInChI=1S/C24H20F2N4O2/c1-13-9-17(14(2)29-20-6-4-3-5-16(20)24(31)32)19-11-18(15-7-8-27-28-12-15)22(23(25)26)30-21(19)10-13/h3-12,14,23,29H,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyKHJKTQDZBIXSFF-CQSZACIVSA-N
XLogP5.81
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
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-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
CID 177167719
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[1-[3-(4,4-dimethylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethylamino]benzoic acid
CID 170173709
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid (CID 177167473) is 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(-c3ccnnc3)c(C(F)F)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is KHJKTQDZBIXSFF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c1-13-9-17(14(2)29-20-6-4-3-5-16(20)24(31)32)19-11-18(15-7-8-27-28-12-15)22(23(25)26)30-21(19)10-13/h3-12,14,23,29H,1-2H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 434.45 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 177167473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).