4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide

C22H22F2N4O5 — CID 58930854

IUPAC4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(F)c3)c2cc1C(N)=O
InChIInChI=1S/C22H22F2N4O5/c1-31-8-9-32-20-12-18-14(11-15(20)21(25)29)19(4-6-26-18)33-13-2-3-17(16(24)10-13)28-22(30)27-7-5-23/h2-4,6,10-12H,5,7-9H2,1H3,(H2,25,29)(H2,27,28,30)
InChIKeyLBXBIAKHCWUUHZ-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.38
Rot. Bonds10

About 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide

4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide (PubChem CID 58930854) has the molecular formula C22H22F2N4O5 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
PubChem CID58930854
Molecular FormulaC22H22F2N4O5
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(F)c3)c2cc1C(N)=O
InChIInChI=1S/C22H22F2N4O5/c1-31-8-9-32-20-12-18-14(11-15(20)21(25)29)19(4-6-26-18)33-13-2-3-17(16(24)10-13)28-22(30)27-7-5-23/h2-4,6,10-12H,5,7-9H2,1H3,(H2,25,29)(H2,27,28,30)
InChIKeyLBXBIAKHCWUUHZ-UHFFFAOYSA-N
XLogP3.38
TPSA124.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
4-(4-amino-3-chlorophenoxy)-N-(2-fluoroethyl)-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 89363640
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(pyridin-4-ylmethoxy)quinoline-6-carboxamide
CID 22936253
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 22936652
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 70204498
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022830
1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 70953718
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide (CID 58930854) is 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide is COCCOc1cc2nccc(Oc3ccc(NC(=O)NCCF)c(F)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide?
The InChIKey is LBXBIAKHCWUUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5/c1-31-8-9-32-20-12-18-14(11-15(20)21(25)29)19(4-6-26-18)33-13-2-3-17(16(24)10-13)28-22(30)27-7-5-23/h2-4,6,10-12H,5,7-9H2,1H3,(H2,25,29)(H2,27,28,30).
What are the key properties of 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide?
4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 58930854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).