tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate

C25H24BrCl2FN2O3 — CID 142451627

IUPACtert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1c(F)cccc1Cl
InChIInChI=1S/C25H24BrCl2FN2O3/c1-13-21(16-11-15(26)8-9-19(16)31-23(13)28)24(33)30-12-14(10-20(32)34-25(2,3)4)22-17(27)6-5-7-18(22)29/h5-9,11,14H,10,12H2,1-4H3,(H,30,33)
InChIKeyHJNDCNIPOXJPRC-UHFFFAOYSA-N
MW570.29 g/mol
LogP7.00
Rot. Bonds6

About tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate

tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate (PubChem CID 142451627) has the molecular formula C25H24BrCl2FN2O3 and a molecular weight of 570.29 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
PubChem CID142451627
Molecular FormulaC25H24BrCl2FN2O3
Molecular Weight570.29 g/mol
Exact Mass568.03
IUPAC Nametert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1c(F)cccc1Cl
InChIInChI=1S/C25H24BrCl2FN2O3/c1-13-21(16-11-15(26)8-9-19(16)31-23(13)28)24(33)30-12-14(10-20(32)34-25(2,3)4)22-17(27)6-5-7-18(22)29/h5-9,11,14H,10,12H2,1-4H3,(H,30,33)
InChIKeyHJNDCNIPOXJPRC-UHFFFAOYSA-N
XLogP7.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.29
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451541
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
CID 146368476
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
CID 146325505
tert-butyl 5-[(6-bromo-3-methyl-2-morpholin-4-ylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451558
tert-butyl 5-[[6-bromo-3-methyl-2-(4-methylpiperidin-1-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451477
tert-butyl 5-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-4-(2-chloro-5-fluorophenyl)pentanoate
CID 142451434
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162677991
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162679907
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
CID 142451236
6-bromo-N-[2-(6-chloro-2,3-difluorophenyl)-5-oxohexyl]-3-methyl-2-piperidin-1-ylquinoline-4-carboxamide
CID 142451479
(4R)-5-[[6-bromo-2-(3,3-difluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-dichlorophenyl)pentanoic acid
CID 162678021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The IUPAC name of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate (CID 142451627) is tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The canonical SMILES for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate is Cc1c(Cl)nc2ccc(Br)cc2c1C(=O)NCC(CC(=O)OC(C)(C)C)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The InChIKey is HJNDCNIPOXJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2FN2O3/c1-13-21(16-11-15(26)8-9-19(16)31-23(13)28)24(33)30-12-14(10-20(32)34-25(2,3)4)22-17(27)6-5-7-18(22)29/h5-9,11,14H,10,12H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate has a molecular weight of 570.29 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate is sourced from PubChem (CID 142451627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).