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

C22H24F2N6O2 — CID 51346808

IUPAC4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H24F2N6O2/c1-3-32-19-12-17-14(11-18(19)30-8-6-29(2)7-9-30)20(21(22(25)31)28-27-17)26-16-5-4-13(23)10-15(16)24/h4-5,10-12H,3,6-9H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyBGGOPMHBZXFXDE-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.90
Rot. Bonds6

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

4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 51346808) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID51346808
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H24F2N6O2/c1-3-32-19-12-17-14(11-18(19)30-8-6-29(2)7-9-30)20(21(22(25)31)28-27-17)26-16-5-4-13(23)10-15(16)24/h4-5,10-12H,3,6-9H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyBGGOPMHBZXFXDE-UHFFFAOYSA-N
XLogP2.90
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 51346808) is 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is CCOc1cc2nnc(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)cinnoline-3-carboxamide?
The InChIKey is BGGOPMHBZXFXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-3-32-19-12-17-14(11-18(19)30-8-6-29(2)7-9-30)20(21(22(25)31)28-27-17)26-16-5-4-13(23)10-15(16)24/h4-5,10-12H,3,6-9H2,1-2H3,(H2,25,31)(H,26,27).
What are the key properties of 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 51346808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).