(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide

C25H26ClFN6O3 — CID 145053251

IUPAC(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide
SMILESCOc1cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN1CCNCC1
InChIInChI=1S/C25H26ClFN6O3/c1-15(34)24-25(29-16-5-6-18(26)19(27)12-16)17-13-21(22(36-2)14-20(17)31-32-24)30-23(35)4-3-9-33-10-7-28-8-11-33/h3-6,12-14,28H,7-11H2,1-2H3,(H,29,31)(H,30,35)/b4-3+
InChIKeySFAJFMJXIHBZLZ-ONEGZZNKSA-N
MW512.97 g/mol
LogP3.78
Rot. Bonds8

About (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide

(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide (PubChem CID 145053251) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide
PubChem CID145053251
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide
SMILESCOc1cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN1CCNCC1
InChIInChI=1S/C25H26ClFN6O3/c1-15(34)24-25(29-16-5-6-18(26)19(27)12-16)17-13-21(22(36-2)14-20(17)31-32-24)30-23(35)4-3-9-33-10-7-28-8-11-33/h3-6,12-14,28H,7-11H2,1-2H3,(H,29,31)(H,30,35)/b4-3+
InChIKeySFAJFMJXIHBZLZ-ONEGZZNKSA-N
XLogP3.78
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide (CID 145053251) is (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide is COc1cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN1CCNCC1.
What is the InChIKey of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The InChIKey is SFAJFMJXIHBZLZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-15(34)24-25(29-16-5-6-18(26)19(27)12-16)17-13-21(22(36-2)14-20(17)31-32-24)30-23(35)4-3-9-33-10-7-28-8-11-33/h3-6,12-14,28H,7-11H2,1-2H3,(H,29,31)(H,30,35)/b4-3+.
What are the key properties of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide has a molecular weight of 512.97 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 145053251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).