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

C24H27F2N5O2 — CID 44571271

IUPAC4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1
InChIInChI=1S/C24H27F2N5O2/c1-3-30-7-9-31(10-8-30)21-12-16-20(13-22(21)33-4-2)28-14-17(24(27)32)23(16)29-19-6-5-15(25)11-18(19)26/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyYJLRNTMQGICWCX-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds7

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

4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571271) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571271
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1
InChIInChI=1S/C24H27F2N5O2/c1-3-30-7-9-31(10-8-30)21-12-16-20(13-22(21)33-4-2)28-14-17(24(27)32)23(16)29-19-6-5-15(25)11-18(19)26/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyYJLRNTMQGICWCX-UHFFFAOYSA-N
XLogP3.90
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
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-ethylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571271) is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1.
What is the InChIKey of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is YJLRNTMQGICWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-3-30-7-9-31(10-8-30)21-12-16-20(13-22(21)33-4-2)28-14-17(24(27)32)23(16)29-19-6-5-15(25)11-18(19)26/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,32)(H,28,29).
What are the key properties of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 3.90, 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-ethylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).