(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide

C24H21FN6O — CID 142958146

IUPAC(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide
SMILESC=C(F)/C=C\C(=CC)C(=O)NC1=CC(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=CC=CC1
InChIInChI=1S/C24H21FN6O/c1-3-16(9-8-15(2)25)24(32)28-19-7-5-4-6-17(12-19)22-20-13-18(23-26-14-27-31-23)10-11-21(20)29-30-22/h3-6,8-14H,2,7H2,1H3,(H,28,32)(H,29,30)(H,26,27,31)/b9-8-,16-3?
InChIKeyAPNSNIWWEUVETF-RFKLEHGNSA-N
MW428.47 g/mol
LogP4.68
Rot. Bonds6

About (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide

(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide (PubChem CID 142958146) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide
PubChem CID142958146
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide
SMILESC=C(F)/C=C\C(=CC)C(=O)NC1=CC(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=CC=CC1
InChIInChI=1S/C24H21FN6O/c1-3-16(9-8-15(2)25)24(32)28-19-7-5-4-6-17(12-19)22-20-13-18(23-26-14-27-31-23)10-11-21(20)29-30-22/h3-6,8-14H,2,7H2,1H3,(H,28,32)(H,29,30)(H,26,27,31)/b9-8-,16-3?
InChIKeyAPNSNIWWEUVETF-RFKLEHGNSA-N
XLogP4.68
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide?
The IUPAC name of (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide (CID 142958146) is (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide.
What is the SMILES notation for (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide?
The canonical SMILES for (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide is C=C(F)/C=C\C(=CC)C(=O)NC1=CC(c2n[nH]c3ccc(-c4ncn[nH]4)cc23)=CC=CC1.
What is the InChIKey of (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide?
The InChIKey is APNSNIWWEUVETF-RFKLEHGNSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-3-16(9-8-15(2)25)24(32)28-19-7-5-4-6-17(12-19)22-20-13-18(23-26-14-27-31-23)10-11-21(20)29-30-22/h3-6,8-14H,2,7H2,1H3,(H,28,32)(H,29,30)(H,26,27,31)/b9-8-,16-3?.
What are the key properties of (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide?
(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide has a molecular weight of 428.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide is sourced from PubChem (CID 142958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).