N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide

C26H22F2IN5O3 — CID 86581012

IUPACN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
SMILESC=CCn1nc(-c2cccc(NC(=O)CC)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C26H22F2IN5O3/c1-4-11-34-25(36)20-23(31-18-10-9-15(29)13-17(18)27)21(28)26(37)33(3)24(20)22(32-34)14-7-6-8-16(12-14)30-19(35)5-2/h4,6-10,12-13,31H,1,5,11H2,2-3H3,(H,30,35)
InChIKeyGCYSETGOTNZZPI-UHFFFAOYSA-N
MW617.39 g/mol
LogP4.92
Rot. Bonds7

About N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide

N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide (PubChem CID 86581012) has the molecular formula C26H22F2IN5O3 and a molecular weight of 617.39 g/mol. Its IUPAC name is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
PubChem CID86581012
Molecular FormulaC26H22F2IN5O3
Molecular Weight617.39 g/mol
Exact Mass617.07
IUPAC NameN-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide
SMILESC=CCn1nc(-c2cccc(NC(=O)CC)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C26H22F2IN5O3/c1-4-11-34-25(36)20-23(31-18-10-9-15(29)13-17(18)27)21(28)26(37)33(3)24(20)22(32-34)14-7-6-8-16(12-14)30-19(35)5-2/h4,6-10,12-13,31H,1,5,11H2,2-3H3,(H,30,35)
InChIKeyGCYSETGOTNZZPI-UHFFFAOYSA-N
XLogP4.92
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.39
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?
The IUPAC name of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide (CID 86581012) is N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide is C=CCn1nc(-c2cccc(NC(=O)CC)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O.
What is the InChIKey of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?
The InChIKey is GCYSETGOTNZZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2IN5O3/c1-4-11-34-25(36)20-23(31-18-10-9-15(29)13-17(18)27)21(28)26(37)33(3)24(20)22(32-34)14-7-6-8-16(12-14)30-19(35)5-2/h4,6-10,12-13,31H,1,5,11H2,2-3H3,(H,30,35).
What are the key properties of N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide?
N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide has a molecular weight of 617.39 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxo-6-prop-2-enylpyrido[2,3-d]pyridazin-8-yl]phenyl]propanamide is sourced from PubChem (CID 86581012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).