N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide

C26H22F2IN5O4S — CID 135210935

IUPACN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
SMILESCn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NS(=O)(=O)C4CC4)c3)c21
InChIInChI=1S/C26H22F2IN5O4S/c1-33-24-20(23(21(28)26(33)36)30-19-10-5-14(29)12-18(19)27)25(35)34(16-6-7-16)31-22(24)13-3-2-4-15(11-13)32-39(37,38)17-8-9-17/h2-5,10-12,16-17,30,32H,6-9H2,1H3
InChIKeyRJFDJJABNSVLRB-UHFFFAOYSA-N
MW665.46 g/mol
LogP4.63
Rot. Bonds7

About N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide (PubChem CID 135210935) has the molecular formula C26H22F2IN5O4S and a molecular weight of 665.46 g/mol. Its IUPAC name is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
PubChem CID135210935
Molecular FormulaC26H22F2IN5O4S
Molecular Weight665.46 g/mol
Exact Mass665.04
IUPAC NameN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide
SMILESCn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NS(=O)(=O)C4CC4)c3)c21
InChIInChI=1S/C26H22F2IN5O4S/c1-33-24-20(23(21(28)26(33)36)30-19-10-5-14(29)12-18(19)27)25(35)34(16-6-7-16)31-22(24)13-3-2-4-15(11-13)32-39(37,38)17-8-9-17/h2-5,10-12,16-17,30,32H,6-9H2,1H3
InChIKeyRJFDJJABNSVLRB-UHFFFAOYSA-N
XLogP4.63
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide (CID 135210935) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NS(=O)(=O)C4CC4)c3)c21.
What is the InChIKey of N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is RJFDJJABNSVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2IN5O4S/c1-33-24-20(23(21(28)26(33)36)30-19-10-5-14(29)12-18(19)27)25(35)34(16-6-7-16)31-22(24)13-3-2-4-15(11-13)32-39(37,38)17-8-9-17/h2-5,10-12,16-17,30,32H,6-9H2,1H3.
What are the key properties of N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide?
N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 665.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 135210935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).