N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide

C27H24ClFN4O5 — CID 135350110

IUPACN-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCOc1ccc2c(Oc3ncc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3Cl)ccnc2c1OC
InChIInChI=1S/C27H24ClFN4O5/c1-27(2,25(34)32-16-7-5-15(29)6-8-16)26(35)33-17-13-19(28)24(31-14-17)38-20-11-12-30-22-18(20)9-10-21(36-3)23(22)37-4/h5-14H,1-4H3,(H,32,34)(H,33,35)
InChIKeyKKAXOXAMVBNABL-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.84
Rot. Bonds8

About N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide

N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide (PubChem CID 135350110) has the molecular formula C27H24ClFN4O5 and a molecular weight of 538.96 g/mol. Its IUPAC name is N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
PubChem CID135350110
Molecular FormulaC27H24ClFN4O5
Molecular Weight538.96 g/mol
Exact Mass538.14
IUPAC NameN-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCOc1ccc2c(Oc3ncc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3Cl)ccnc2c1OC
InChIInChI=1S/C27H24ClFN4O5/c1-27(2,25(34)32-16-7-5-15(29)6-8-16)26(35)33-17-13-19(28)24(31-14-17)38-20-11-12-30-22-18(20)9-10-21(36-3)23(22)37-4/h5-14H,1-4H3,(H,32,34)(H,33,35)
InChIKeyKKAXOXAMVBNABL-UHFFFAOYSA-N
XLogP5.84
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968831
1-N'-[5-chloro-6-[6-methoxy-7-(methylamino)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443866
ethyl 2-[[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]amino]-2-oxoacetate
CID 11177946
N-[(3,4-dimethoxyphenyl)methyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965127
N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-2-[3-(fluoromethyl)phenyl]acetamide
CID 143025933
N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963572
N-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-3-phenylpropanamide
CID 90768602
1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155674593
N-(3-chloro-4-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189780
5-(3-chloro-4-methoxyanilino)-N-(4-fluorophenyl)pyrazine-2-carboxamide
CID 109292477
N-(3-chloro-4-methoxyphenyl)-N'-(2-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969247
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide (CID 135350110) is N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide is COc1ccc2c(Oc3ncc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3Cl)ccnc2c1OC.
What is the InChIKey of N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The InChIKey is KKAXOXAMVBNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O5/c1-27(2,25(34)32-16-7-5-15(29)6-8-16)26(35)33-17-13-19(28)24(31-14-17)38-20-11-12-30-22-18(20)9-10-21(36-3)23(22)37-4/h5-14H,1-4H3,(H,32,34)(H,33,35).
What are the key properties of N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide has a molecular weight of 538.96 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(7,8-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 135350110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).