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

C21H20F3N5O — CID 44571147

IUPAC4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1
InChIInChI=1S/C21H20F3N5O/c1-28-4-6-29(7-5-28)19-9-13-18(10-16(19)24)26-11-14(21(25)30)20(13)27-17-3-2-12(22)8-15(17)23/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27)
InChIKeySOJLFDQBCPADMX-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.25
Rot. Bonds4

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

4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571147) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571147
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1
InChIInChI=1S/C21H20F3N5O/c1-28-4-6-29(7-5-28)19-9-13-18(10-16(19)24)26-11-14(21(25)30)20(13)27-17-3-2-12(22)8-15(17)23/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27)
InChIKeySOJLFDQBCPADMX-UHFFFAOYSA-N
XLogP3.25
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571147) is 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is SOJLFDQBCPADMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-28-4-6-29(7-5-28)19-9-13-18(10-16(19)24)26-11-14(21(25)30)20(13)27-17-3-2-12(22)8-15(17)23/h2-3,8-11H,4-7H2,1H3,(H2,25,30)(H,26,27).
What are the key properties of 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).