4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

C23H25ClFN5O2 — CID 24759665

IUPAC4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H25ClFN5O2/c1-3-32-20-12-18-14(11-19(20)30-9-7-29(2)8-10-30)22(15(13-27-18)23(26)31)28-17-6-4-5-16(24)21(17)25/h4-6,11-13H,3,7-10H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyVLGRXJVJJVSIPO-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.02
Rot. Bonds6

About 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide

4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 24759665) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID24759665
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H25ClFN5O2/c1-3-32-20-12-18-14(11-19(20)30-9-7-29(2)8-10-30)22(15(13-27-18)23(26)31)28-17-6-4-5-16(24)21(17)25/h4-6,11-13H,3,7-10H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyVLGRXJVJJVSIPO-UHFFFAOYSA-N
XLogP4.02
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide (CID 24759665) is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is VLGRXJVJJVSIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-3-32-20-12-18-14(11-19(20)30-9-7-29(2)8-10-30)22(15(13-27-18)23(26)31)28-17-6-4-5-16(24)21(17)25/h4-6,11-13H,3,7-10H2,1-2H3,(H2,26,31)(H,27,28).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 24759665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).