4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide

C23H23F2N5O3 — CID 71812414

IUPAC4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1
InChIInChI=1S/C23H23F2N5O3/c1-3-33-20-10-18-14(9-19(20)30-7-6-29(2)21(31)12-30)22(15(11-27-18)23(26)32)28-17-5-4-13(24)8-16(17)25/h4-5,8-11H,3,6-7,12H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyHHAAZROPDZNJCJ-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.03
Rot. Bonds6

About 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide

4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 71812414) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide
PubChem CID71812414
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1
InChIInChI=1S/C23H23F2N5O3/c1-3-33-20-10-18-14(9-19(20)30-7-6-29(2)21(31)12-30)22(15(11-27-18)23(26)32)28-17-5-4-13(24)8-16(17)25/h4-5,8-11H,3,6-7,12H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyHHAAZROPDZNJCJ-UHFFFAOYSA-N
XLogP3.03
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide (CID 71812414) is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is HHAAZROPDZNJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-3-33-20-10-18-14(9-19(20)30-7-6-29(2)21(31)12-30)22(15(11-27-18)23(26)32)28-17-5-4-13(24)8-16(17)25/h4-5,8-11H,3,6-7,12H2,1-2H3,(H2,26,32)(H,27,28).
What are the key properties of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methyl-3-oxopiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 71812414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).