[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane

C20H24Cl2F2IN3O4P2 — CID 145256599

IUPAC[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane
SMILESCCOP(=O)(OCC)C(F)c1nn(PI)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.CF
InChIInChI=1S/C19H21Cl2FIN3O4P2.CH3F/c1-4-28-32(27,29-5-2)19(22)18-13-8-12(6-7-16(13)26(25-18)31-23)30-11(3)17-14(20)9-24-10-15(17)21;1-2/h6-11,19,31H,4-5H2,1-3H3;1H3
InChIKeyMSOSHYIGPZJJHK-UHFFFAOYSA-N
MW668.18 g/mol
LogP8.49
Rot. Bonds10

About [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane

[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane (PubChem CID 145256599) has the molecular formula C20H24Cl2F2IN3O4P2 and a molecular weight of 668.18 g/mol. Its IUPAC name is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane.

Molecular Properties

Compound Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane
PubChem CID145256599
Molecular FormulaC20H24Cl2F2IN3O4P2
Molecular Weight668.18 g/mol
Exact Mass666.96
IUPAC Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane
SMILESCCOP(=O)(OCC)C(F)c1nn(PI)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.CF
InChIInChI=1S/C19H21Cl2FIN3O4P2.CH3F/c1-4-28-32(27,29-5-2)19(22)18-13-8-12(6-7-16(13)26(25-18)31-23)30-11(3)17-14(20)9-24-10-15(17)21;1-2/h6-11,19,31H,4-5H2,1-3H3;1H3
InChIKeyMSOSHYIGPZJJHK-UHFFFAOYSA-N
XLogP8.49
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane?
The IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane (CID 145256599) is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane.
What is the SMILES notation for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane?
The canonical SMILES for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane is CCOP(=O)(OCC)C(F)c1nn(PI)c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.CF.
What is the InChIKey of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane?
The InChIKey is MSOSHYIGPZJJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FIN3O4P2.CH3F/c1-4-28-32(27,29-5-2)19(22)18-13-8-12(6-7-16(13)26(25-18)31-23)30-11(3)17-14(20)9-24-10-15(17)21;1-2/h6-11,19,31H,4-5H2,1-3H3;1H3.
What are the key properties of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane?
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane has a molecular weight of 668.18 g/mol, XLogP of 8.49, 10 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-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane is sourced from PubChem (CID 145256599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).