1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one

C29H30F3IN4O2 — CID 89246568

IUPAC1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one
SMILESCc1cc(/C(O)=C/NI)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3c2CC(C)(C)C3)c1
InChIInChI=1S/C29H30F3IN4O2/c1-17-10-18(25(38)16-34-33)12-19(11-17)26-21-14-28(2,3)15-22(21)27(39)37(35-26)24-13-20(36-8-4-5-9-36)6-7-23(24)29(30,31)32/h6-7,10-13,16,34,38H,4-5,8-9,14-15H2,1-3H3/b25-16-
InChIKeyIYRRSOCZYHMINU-XYGWBWBKSA-N
MW650.48 g/mol
LogP6.75
Rot. Bonds5

About 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one

1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one (PubChem CID 89246568) has the molecular formula C29H30F3IN4O2 and a molecular weight of 650.48 g/mol. Its IUPAC name is 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one
PubChem CID89246568
Molecular FormulaC29H30F3IN4O2
Molecular Weight650.48 g/mol
Exact Mass650.14
IUPAC Name1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one
SMILESCc1cc(/C(O)=C/NI)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3c2CC(C)(C)C3)c1
InChIInChI=1S/C29H30F3IN4O2/c1-17-10-18(25(38)16-34-33)12-19(11-17)26-21-14-28(2,3)15-22(21)27(39)37(35-26)24-13-20(36-8-4-5-9-36)6-7-23(24)29(30,31)32/h6-7,10-13,16,34,38H,4-5,8-9,14-15H2,1-3H3/b25-16-
InChIKeyIYRRSOCZYHMINU-XYGWBWBKSA-N
XLogP6.75
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.48
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one?
The IUPAC name of 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one (CID 89246568) is 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one?
The canonical SMILES for 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one is Cc1cc(/C(O)=C/NI)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3c2CC(C)(C)C3)c1.
What is the InChIKey of 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one?
The InChIKey is IYRRSOCZYHMINU-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H30F3IN4O2/c1-17-10-18(25(38)16-34-33)12-19(11-17)26-21-14-28(2,3)15-22(21)27(39)37(35-26)24-13-20(36-8-4-5-9-36)6-7-23(24)29(30,31)32/h6-7,10-13,16,34,38H,4-5,8-9,14-15H2,1-3H3/b25-16-.
What are the key properties of 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one?
1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one has a molecular weight of 650.48 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-1-hydroxy-2-(iodoamino)ethenyl]-5-methylphenyl]-6,6-dimethyl-3-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]-5,7-dihydrocyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 89246568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).