[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane

C25H23Cl2FIN6O2P — CID 135301016

IUPAC[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane
SMILESCC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCOCC3)nn1)nn2PI)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H23Cl2FIN6O2P/c1-15(24-20(26)12-30-13-21(24)27)37-18-4-5-23-19(11-18)25(33-35(23)38-29)22(28)10-16-2-3-17(32-31-16)14-34-6-8-36-9-7-34/h2-5,10-13,15,38H,6-9,14H2,1H3/b22-10-
InChIKeyFDBXRSYDUAJWTA-YVNNLAQVSA-N
MW687.28 g/mol
LogP6.76
Rot. Bonds8

About [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane

[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane (PubChem CID 135301016) has the molecular formula C25H23Cl2FIN6O2P and a molecular weight of 687.28 g/mol. Its IUPAC name is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane.

Molecular Properties

Compound Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane
PubChem CID135301016
Molecular FormulaC25H23Cl2FIN6O2P
Molecular Weight687.28 g/mol
Exact Mass686.00
IUPAC Name[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane
SMILESCC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCOCC3)nn1)nn2PI)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H23Cl2FIN6O2P/c1-15(24-20(26)12-30-13-21(24)27)37-18-4-5-23-19(11-18)25(33-35(23)38-29)22(28)10-16-2-3-17(32-31-16)14-34-6-8-36-9-7-34/h2-5,10-13,15,38H,6-9,14H2,1H3/b22-10-
InChIKeyFDBXRSYDUAJWTA-YVNNLAQVSA-N
XLogP6.76
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane?
The IUPAC name of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane (CID 135301016) is [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane.
What is the SMILES notation for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane?
The canonical SMILES for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane is CC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCOCC3)nn1)nn2PI)c1c(Cl)cncc1Cl.
What is the InChIKey of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane?
The InChIKey is FDBXRSYDUAJWTA-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H23Cl2FIN6O2P/c1-15(24-20(26)12-30-13-21(24)27)37-18-4-5-23-19(11-18)25(33-35(23)38-29)22(28)10-16-2-3-17(32-31-16)14-34-6-8-36-9-7-34/h2-5,10-13,15,38H,6-9,14H2,1H3/b22-10-.
What are the key properties of [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane?
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane has a molecular weight of 687.28 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane is sourced from PubChem (CID 135301016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).