(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal

C26H22F2N4O2 — CID 143930582

IUPAC(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal
SMILESCNc1cc2[nH]ncc2cc1Oc1ccc(/C(C=O)=C/C=C\N(C)c2ccc(F)cc2)cc1F
InChIInChI=1S/C26H22F2N4O2/c1-29-24-14-23-19(15-30-31-23)13-26(24)34-25-10-5-17(12-22(25)28)18(16-33)4-3-11-32(2)21-8-6-20(27)7-9-21/h3-16,29H,1-2H3,(H,30,31)/b11-3-,18-4+
InChIKeySVKDCMHJMHVSPG-AZOYUULWSA-N
MW460.48 g/mol
LogP5.91
Rot. Bonds8

About (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal

(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal (PubChem CID 143930582) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal
PubChem CID143930582
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal
SMILESCNc1cc2[nH]ncc2cc1Oc1ccc(/C(C=O)=C/C=C\N(C)c2ccc(F)cc2)cc1F
InChIInChI=1S/C26H22F2N4O2/c1-29-24-14-23-19(15-30-31-23)13-26(24)34-25-10-5-17(12-22(25)28)18(16-33)4-3-11-32(2)21-8-6-20(27)7-9-21/h3-16,29H,1-2H3,(H,30,31)/b11-3-,18-4+
InChIKeySVKDCMHJMHVSPG-AZOYUULWSA-N
XLogP5.91
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal?
The IUPAC name of (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal (CID 143930582) is (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal?
The canonical SMILES for (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal is CNc1cc2[nH]ncc2cc1Oc1ccc(/C(C=O)=C/C=C\N(C)c2ccc(F)cc2)cc1F.
What is the InChIKey of (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal?
The InChIKey is SVKDCMHJMHVSPG-AZOYUULWSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c1-29-24-14-23-19(15-30-31-23)13-26(24)34-25-10-5-17(12-22(25)28)18(16-33)4-3-11-32(2)21-8-6-20(27)7-9-21/h3-16,29H,1-2H3,(H,30,31)/b11-3-,18-4+.
What are the key properties of (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal?
(2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal has a molecular weight of 460.48 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[3-fluoro-4-[[6-(methylamino)-1H-indazol-5-yl]oxy]phenyl]-5-(4-fluoro-N-methylanilino)penta-2,4-dienal is sourced from PubChem (CID 143930582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).