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]cyclopropanesulfonamide

C26H22F2IN5O4S — CID 86581157

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]cyclopropanesulfonamide
SMILESC=CCn1nc(-c2cccc(NS(=O)(=O)C3CC3)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C26H22F2IN5O4S/c1-3-11-34-25(35)20-23(30-19-10-7-15(29)13-18(19)27)21(28)26(36)33(2)24(20)22(31-34)14-5-4-6-16(12-14)32-39(37,38)17-8-9-17/h3-7,10,12-13,17,30,32H,1,8-9,11H2,2H3
InChIKeyJLHMHDSGQXDNQN-UHFFFAOYSA-N
MW665.46 g/mol
LogP4.48
Rot. Bonds8

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]cyclopropanesulfonamide

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]cyclopropanesulfonamide (PubChem CID 86581157) has the molecular formula C26H22F2IN5O4S and a molecular weight of 665.46 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]cyclopropanesulfonamide.

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]cyclopropanesulfonamide
PubChem CID86581157
Molecular FormulaC26H22F2IN5O4S
Molecular Weight665.46 g/mol
Exact Mass665.04
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]cyclopropanesulfonamide
SMILESC=CCn1nc(-c2cccc(NS(=O)(=O)C3CC3)c2)c2c(c(Nc3ccc(I)cc3F)c(F)c(=O)n2C)c1=O
InChIInChI=1S/C26H22F2IN5O4S/c1-3-11-34-25(35)20-23(30-19-10-7-15(29)13-18(19)27)21(28)26(36)33(2)24(20)22(31-34)14-5-4-6-16(12-14)32-39(37,38)17-8-9-17/h3-7,10,12-13,17,30,32H,1,8-9,11H2,2H3
InChIKeyJLHMHDSGQXDNQN-UHFFFAOYSA-N
XLogP4.48
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide (CID 86581157) 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]cyclopropanesulfonamide.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide is C=CCn1nc(-c2cccc(NS(=O)(=O)C3CC3)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]cyclopropanesulfonamide?
The InChIKey is JLHMHDSGQXDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2IN5O4S/c1-3-11-34-25(35)20-23(30-19-10-7-15(29)13-18(19)27)21(28)26(36)33(2)24(20)22(31-34)14-5-4-6-16(12-14)32-39(37,38)17-8-9-17/h3-7,10,12-13,17,30,32H,1,8-9,11H2,2H3.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide has a molecular weight of 665.46 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]cyclopropanesulfonamide is sourced from PubChem (CID 86581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).