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

C23H25F2N5O2 — CID 16755780

IUPAC4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H25F2N5O2/c1-3-32-21-12-19-15(11-20(21)30-8-6-29(2)7-9-30)22(16(13-27-19)23(26)31)28-18-5-4-14(24)10-17(18)25/h4-5,10-13H,3,6-9H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyIBHNEKVLDKCEQY-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.51
Rot. Bonds6

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

4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 16755780) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID16755780
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H25F2N5O2/c1-3-32-21-12-19-15(11-20(21)30-8-6-29(2)7-9-30)22(16(13-27-19)23(26)31)28-18-5-4-14(24)10-17(18)25/h4-5,10-13H,3,6-9H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyIBHNEKVLDKCEQY-UHFFFAOYSA-N
XLogP3.51
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
CID 25001557
Ethyl 6-methoxy-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-3-carboxylate
CID 1272562
US9951086, Example 68
CID 118173098
(E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937466
(E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937467
Quinolinium, 7-amino-4-(2-methoxy-p-(p-((1-methylpyridinium-4-yl)amino)benzamido)anilino)-1-methyl-, dibromide
CID 3052478
8-chloro-N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide
CID 10530686
4-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-3-N,3-N-dimethylquinoline-3,8-dicarboxamide
CID 10744240
4-(2,3-Dichloroanilino)-6-[2-(dimethylamino)ethylamino]-7-methoxyquinoline-3-carboxamide
CID 44571145
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
CID 122183778
4-anilino-7-methoxy-N-methyl-6-[(4-methylpiperazin-1-yl)methoxy]quinoline-3-carboxamide
CID 162661735
4-Morpholin-4-yl-but-2-enoic acid [4-(3-chloro-4-fluoro-phenylamino)-3-cyano-7-methoxy-quinolin-6-yl]-amide
CID 9891993

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 16755780) is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is IBHNEKVLDKCEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-3-32-21-12-19-15(11-20(21)30-8-6-29(2)7-9-30)22(16(13-27-19)23(26)31)28-18-5-4-14(24)10-17(18)25/h4-5,10-13H,3,6-9H2,1-2H3,(H2,26,31)(H,27,28).
What are the key properties of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.51, 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-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 16755780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).