(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide

C21H23F2IN4O3 — CID 170358862

IUPAC(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide
SMILESCOc1cc2nn(C3CCC(F)(F)CC3)cc2cc1NC(=O)/C(I)=C/C=C\C(C)=N\O
InChIInChI=1S/C21H23F2IN4O3/c1-13(27-30)4-3-5-16(24)20(29)25-18-10-14-12-28(26-17(14)11-19(18)31-2)15-6-8-21(22,23)9-7-15/h3-5,10-12,15,30H,6-9H2,1-2H3,(H,25,29)/b4-3-,16-5-,27-13+
InChIKeyFHUUWCFNQDYGMN-PKFQMMEBSA-N
MW544.34 g/mol
LogP5.46
Rot. Bonds6

About (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide

(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide (PubChem CID 170358862) has the molecular formula C21H23F2IN4O3 and a molecular weight of 544.34 g/mol. Its IUPAC name is (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide
PubChem CID170358862
Molecular FormulaC21H23F2IN4O3
Molecular Weight544.34 g/mol
Exact Mass544.08
IUPAC Name(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide
SMILESCOc1cc2nn(C3CCC(F)(F)CC3)cc2cc1NC(=O)/C(I)=C/C=C\C(C)=N\O
InChIInChI=1S/C21H23F2IN4O3/c1-13(27-30)4-3-5-16(24)20(29)25-18-10-14-12-28(26-17(14)11-19(18)31-2)15-6-8-21(22,23)9-7-15/h3-5,10-12,15,30H,6-9H2,1-2H3,(H,25,29)/b4-3-,16-5-,27-13+
InChIKeyFHUUWCFNQDYGMN-PKFQMMEBSA-N
XLogP5.46
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium
CID 170361041
4-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167375489
N-[2-(4-formylcyclohexyl)-6-methoxyindazol-5-yl]pyrimidine-5-carboxamide
CID 155437502
N-(2-cyclohexyl-6-methoxyindazol-5-yl)-2,3-difluorobenzamide;ethane
CID 155751873
3-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 155448904
2-fluoro-N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]benzamide
CID 167156352
4-chloro-N-(2-cyclohexyl-6-methoxyindazol-5-yl)-1-propan-2-ylpyrazole-3-carboxamide
CID 155449171
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 156710482
4-chloro-N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]benzamide
CID 155449238
3-fluoro-N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]pyridine-2-carboxamide
CID 170240266
N-[6-methoxy-2-(oxan-4-yl)indazol-5-yl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 137377583
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]-4-(trifluoromethyl)benzamide
CID 170240298

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide?
The IUPAC name of (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide (CID 170358862) is (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide is COc1cc2nn(C3CCC(F)(F)CC3)cc2cc1NC(=O)/C(I)=C/C=C\C(C)=N\O.
What is the InChIKey of (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide?
The InChIKey is FHUUWCFNQDYGMN-PKFQMMEBSA-N. The full InChI is InChI=1S/C21H23F2IN4O3/c1-13(27-30)4-3-5-16(24)20(29)25-18-10-14-12-28(26-17(14)11-19(18)31-2)15-6-8-21(22,23)9-7-15/h3-5,10-12,15,30H,6-9H2,1-2H3,(H,25,29)/b4-3-,16-5-,27-13+.
What are the key properties of (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide?
(2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide has a molecular weight of 544.34 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-N-[2-(4,4-difluorocyclohexyl)-6-methoxyindazol-5-yl]-6-hydroxyimino-2-iodohepta-2,4-dienamide is sourced from PubChem (CID 170358862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).