5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid

C28H23BrF2N2O3 — CID 135357299

IUPAC5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H23BrF2N2O3/c1-16-25(20-14-19(29)11-12-23(20)33-27(16)17-6-3-2-4-7-17)28(36)32-15-18(10-13-24(34)35)26-21(30)8-5-9-22(26)31/h2-9,11-12,14,18H,10,13,15H2,1H3,(H,32,36)(H,34,35)
InChIKeyAPRLYXHPLJWKAH-UHFFFAOYSA-N
MW553.40 g/mol
LogP6.63
Rot. Bonds8

About 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid

5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid (PubChem CID 135357299) has the molecular formula C28H23BrF2N2O3 and a molecular weight of 553.40 g/mol. Its IUPAC name is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid
PubChem CID135357299
Molecular FormulaC28H23BrF2N2O3
Molecular Weight553.40 g/mol
Exact Mass552.09
IUPAC Name5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H23BrF2N2O3/c1-16-25(20-14-19(29)11-12-23(20)33-27(16)17-6-3-2-4-7-17)28(36)32-15-18(10-13-24(34)35)26-21(30)8-5-9-22(26)31/h2-9,11-12,14,18H,10,13,15H2,1H3,(H,32,36)(H,34,35)
InChIKeyAPRLYXHPLJWKAH-UHFFFAOYSA-N
XLogP6.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid?
The IUPAC name of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid (CID 135357299) is 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid.
What is the SMILES notation for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid?
The canonical SMILES for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid?
The InChIKey is APRLYXHPLJWKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N2O3/c1-16-25(20-14-19(29)11-12-23(20)33-27(16)17-6-3-2-4-7-17)28(36)32-15-18(10-13-24(34)35)26-21(30)8-5-9-22(26)31/h2-9,11-12,14,18H,10,13,15H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid?
5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid has a molecular weight of 553.40 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2,6-difluorophenyl)pentanoic acid is sourced from PubChem (CID 135357299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).