2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid

C28H26FN3O2 — CID 177167719

IUPAC2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2cc(-c3ccnc(C4CC4)c3)c(C)nc2c1
InChIInChI=1S/C28H26FN3O2/c1-15-10-22(17(3)31-25-7-6-20(29)13-24(25)28(33)34)23-14-21(16(2)32-27(23)11-15)19-8-9-30-26(12-19)18-4-5-18/h6-14,17-18,31H,4-5H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyLJEJUIDJZIPSOT-QGZVFWFLSA-N
MW455.53 g/mol
LogP6.80
Rot. Bonds6

About 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid

2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid (PubChem CID 177167719) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
PubChem CID177167719
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2cc(-c3ccnc(C4CC4)c3)c(C)nc2c1
InChIInChI=1S/C28H26FN3O2/c1-15-10-22(17(3)31-25-7-6-20(29)13-24(25)28(33)34)23-14-21(16(2)32-27(23)11-15)19-8-9-30-26(12-19)18-4-5-18/h6-14,17-18,31H,4-5H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyLJEJUIDJZIPSOT-QGZVFWFLSA-N
XLogP6.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296
2-[[(1R)-1-(2,7-dimethyl-3-methylsulfinylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752961
2-[[(1R)-1-(2,7-dimethyl-3-piperidin-1-ylquinoxalin-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 170752968
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1R)-1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520356
5-acetyl-3-(2-cyclopropyl-4-pyridinyl)-7-methylquinoline-2-carbonitrile
CID 177167325
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
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid (CID 177167719) is 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid is Cc1cc([C@@H](C)Nc2ccc(F)cc2C(=O)O)c2cc(-c3ccnc(C4CC4)c3)c(C)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid?
The InChIKey is LJEJUIDJZIPSOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-15-10-22(17(3)31-25-7-6-20(29)13-24(25)28(33)34)23-14-21(16(2)32-27(23)11-15)19-8-9-30-26(12-19)18-4-5-18/h6-14,17-18,31H,4-5H2,1-3H3,(H,33,34)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid?
2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid has a molecular weight of 455.53 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-(2-cyclopropyl-4-pyridinyl)-2,7-dimethylquinolin-5-yl]ethyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 177167719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).