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

C26H24F2IN5O4S — CID 86581156

IUPACN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
InChIInChI=1S/C26H24F2IN5O4S/c1-13(2)39(37,38)32-16-6-4-5-14(11-16)22-24-20(25(35)34(31-22)17-8-9-17)23(21(28)26(36)33(24)3)30-19-10-7-15(29)12-18(19)27/h4-7,10-13,17,30,32H,8-9H2,1-3H3
InChIKeyNHZSULRIHOEKSP-UHFFFAOYSA-N
MW667.48 g/mol
LogP4.87
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]propane-2-sulfonamide

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]propane-2-sulfonamide (PubChem CID 86581156) has the molecular formula C26H24F2IN5O4S and a molecular weight of 667.48 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
PubChem CID86581156
Molecular FormulaC26H24F2IN5O4S
Molecular Weight667.48 g/mol
Exact Mass667.06
IUPAC NameN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
InChIInChI=1S/C26H24F2IN5O4S/c1-13(2)39(37,38)32-16-6-4-5-14(11-16)22-24-20(25(35)34(31-22)17-8-9-17)23(21(28)26(36)33(24)3)30-19-10-7-15(29)12-18(19)27/h4-7,10-13,17,30,32H,8-9H2,1-3H3
InChIKeyNHZSULRIHOEKSP-UHFFFAOYSA-N
XLogP4.87
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 54.87
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]propane-2-sulfonamide?
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]propane-2-sulfonamide (CID 86581156) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]propane-2-sulfonamide.
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]propane-2-sulfonamide?
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]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1.
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]propane-2-sulfonamide?
The InChIKey is NHZSULRIHOEKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2IN5O4S/c1-13(2)39(37,38)32-16-6-4-5-14(11-16)22-24-20(25(35)34(31-22)17-8-9-17)23(21(28)26(36)33(24)3)30-19-10-7-15(29)12-18(19)27/h4-7,10-13,17,30,32H,8-9H2,1-3H3.
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]propane-2-sulfonamide?
N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]propane-2-sulfonamide has a molecular weight of 667.48 g/mol, XLogP of 4.87, 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]propane-2-sulfonamide is sourced from PubChem (CID 86581156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).