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

C22H23F2N5O2 — CID 44571022

IUPAC4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H23F2N5O2/c1-28-5-7-29(8-6-28)19-10-14-18(11-20(19)31-2)26-12-15(22(25)30)21(14)27-17-4-3-13(23)9-16(17)24/h3-4,9-12H,5-8H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyZJODRBGRKHPTDB-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.12
Rot. Bonds5

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

4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571022) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571022
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H23F2N5O2/c1-28-5-7-29(8-6-28)19-10-14-18(11-20(19)31-2)26-12-15(22(25)30)21(14)27-17-4-3-13(23)9-16(17)24/h3-4,9-12H,5-8H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyZJODRBGRKHPTDB-UHFFFAOYSA-N
XLogP3.12
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.12
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-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571022) is 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is ZJODRBGRKHPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-28-5-7-29(8-6-28)19-10-14-18(11-20(19)31-2)26-12-15(22(25)30)21(14)27-17-4-3-13(23)9-16(17)24/h3-4,9-12H,5-8H2,1-2H3,(H2,25,30)(H,26,27).
What are the key properties of 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.12, 5 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-methoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).