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

C27H22F2IN5O3 — CID 86581014

IUPACN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NC(=O)C4CC4)c3)c21
InChIInChI=1S/C27H22F2IN5O3/c1-34-24-20(23(21(29)27(34)38)32-19-10-7-15(30)12-18(19)28)26(37)35(17-8-9-17)33-22(24)14-3-2-4-16(11-14)31-25(36)13-5-6-13/h2-4,7,10-13,17,32H,5-6,8-9H2,1H3,(H,31,36)
InChIKeyWLDBWVLFWXZPKK-UHFFFAOYSA-N
MW629.41 g/mol
LogP5.07
Rot. Bonds6

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 86581014) has the molecular formula C27H22F2IN5O3 and a molecular weight of 629.41 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID86581014
Molecular FormulaC27H22F2IN5O3
Molecular Weight629.41 g/mol
Exact Mass629.07
IUPAC NameN-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NC(=O)C4CC4)c3)c21
InChIInChI=1S/C27H22F2IN5O3/c1-34-24-20(23(21(29)27(34)38)32-19-10-7-15(30)12-18(19)28)26(37)35(17-8-9-17)33-22(24)14-3-2-4-16(11-14)31-25(36)13-5-6-13/h2-4,7,10-13,17,32H,5-6,8-9H2,1H3,(H,31,36)
InChIKeyWLDBWVLFWXZPKK-UHFFFAOYSA-N
XLogP5.07
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 86581014) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)nc(-c3cccc(NC(=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]cyclopropanecarboxamide?
The InChIKey is WLDBWVLFWXZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2IN5O3/c1-34-24-20(23(21(29)27(34)38)32-19-10-7-15(30)12-18(19)28)26(37)35(17-8-9-17)33-22(24)14-3-2-4-16(11-14)31-25(36)13-5-6-13/h2-4,7,10-13,17,32H,5-6,8-9H2,1H3,(H,31,36).
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]cyclopropanecarboxamide?
N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 629.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]cyclopropanecarboxamide is sourced from PubChem (CID 86581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).