4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide

C25H29F2N5O2 — CID 44571272

IUPAC4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H29F2N5O2/c1-4-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)15(2)3)24(18(14-29-21)25(28)33)30-20-6-5-16(26)11-19(20)27/h5-6,11-15H,4,7-10H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyIXSYNEFEQWKVEX-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.28
Rot. Bonds7

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

4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571272) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571272
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H29F2N5O2/c1-4-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)15(2)3)24(18(14-29-21)25(28)33)30-20-6-5-16(26)11-19(20)27/h5-6,11-15H,4,7-10H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyIXSYNEFEQWKVEX-UHFFFAOYSA-N
XLogP4.28
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.28
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-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571272) is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C(C)C)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is IXSYNEFEQWKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-4-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)15(2)3)24(18(14-29-21)25(28)33)30-20-6-5-16(26)11-19(20)27/h5-6,11-15H,4,7-10H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 4.28, 7 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-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).