4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

C24H27F2N5O3 — CID 24757966

IUPAC4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C24H27F2N5O3/c1-30-5-7-31(8-6-30)21-12-16-20(13-22(21)34-10-9-33-2)28-14-17(24(27)32)23(16)29-19-4-3-15(25)11-18(19)26/h3-4,11-14H,5-10H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyKGVQZJHSSDOJHG-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.13
Rot. Bonds8

About 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 24757966) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID24757966
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C24H27F2N5O3/c1-30-5-7-31(8-6-30)21-12-16-20(13-22(21)34-10-9-33-2)28-14-17(24(27)32)23(16)29-19-4-3-15(25)11-18(19)26/h3-4,11-14H,5-10H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyKGVQZJHSSDOJHG-UHFFFAOYSA-N
XLogP3.13
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 24757966) is 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is KGVQZJHSSDOJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-30-5-7-31(8-6-30)21-12-16-20(13-22(21)34-10-9-33-2)28-14-17(24(27)32)23(16)29-19-4-3-15(25)11-18(19)26/h3-4,11-14H,5-10H2,1-2H3,(H2,27,32)(H,28,29).
What are the key properties of 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 24757966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).