[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane

C24H21Cl2FIN4O3P — CID 145256566

IUPAC[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane
SMILESCOC(OC)c1ccc(/C(F)=C/c2nn(PI)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C24H21Cl2FIN4O3P/c1-13(23-17(25)11-29-12-18(23)26)35-15-5-7-22-16(8-15)21(31-32(22)36-28)9-19(27)14-4-6-20(30-10-14)24(33-2)34-3/h4-13,24,36H,1-3H3/b19-9-
InChIKeyDTXWYESESZOEJK-OCKHKDLRSA-N
MW661.24 g/mol
LogP7.82
Rot. Bonds9

About [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane

[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane (PubChem CID 145256566) has the molecular formula C24H21Cl2FIN4O3P and a molecular weight of 661.24 g/mol. Its IUPAC name is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane.

Molecular Properties

Compound Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane
PubChem CID145256566
Molecular FormulaC24H21Cl2FIN4O3P
Molecular Weight661.24 g/mol
Exact Mass659.98
IUPAC Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane
SMILESCOC(OC)c1ccc(/C(F)=C/c2nn(PI)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C24H21Cl2FIN4O3P/c1-13(23-17(25)11-29-12-18(23)26)35-15-5-7-22-16(8-15)21(31-32(22)36-28)9-19(27)14-4-6-20(30-10-14)24(33-2)34-3/h4-13,24,36H,1-3H3/b19-9-
InChIKeyDTXWYESESZOEJK-OCKHKDLRSA-N
XLogP7.82
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.24
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane?
The IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane (CID 145256566) is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane.
What is the SMILES notation for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane?
The canonical SMILES for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane is COC(OC)c1ccc(/C(F)=C/c2nn(PI)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane?
The InChIKey is DTXWYESESZOEJK-OCKHKDLRSA-N. The full InChI is InChI=1S/C24H21Cl2FIN4O3P/c1-13(23-17(25)11-29-12-18(23)26)35-15-5-7-22-16(8-15)21(31-32(22)36-28)9-19(27)14-4-6-20(30-10-14)24(33-2)34-3/h4-13,24,36H,1-3H3/b19-9-.
What are the key properties of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane?
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane has a molecular weight of 661.24 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-[6-(dimethoxymethyl)-3-pyridinyl]-2-fluoroethenyl]indazol-1-yl]-iodophosphane is sourced from PubChem (CID 145256566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).