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

C27H24F2IN5O3 — CID 86581013

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

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide (PubChem CID 86581013) has the molecular formula C27H24F2IN5O3 and a molecular weight of 631.42 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]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide
• PubChem CID: 86581013
• Molecular Formula: C27H24F2IN5O3
• Molecular Weight: 631.42 g/mol
• Exact Mass: 631.09
• IUPAC Name: N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(F)c(=O)n(C)c23)c1
• InChI: InChI=1S/C27H24F2IN5O3/c1-13(2)25(36)31-16-6-4-5-14(11-16)22-24-20(26(37)35(33-22)17-8-9-17)23(21(29)27(38)34(24)3)32-19-10-7-15(30)12-18(19)28/h4-7,10-13,17,32H,8-9H2,1-3H3,(H,31,36)
• InChIKey: VMOICDPYOHCECM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.42
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-2-methylpropanamide?

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]-2-methylpropanamide (CID 86581013) is N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide.

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]-2-methylpropanamide?

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]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?

The InChIKey is VMOICDPYOHCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2IN5O3/c1-13(2)25(36)31-16-6-4-5-14(11-16)22-24-20(26(37)35(33-22)17-8-9-17)23(21(29)27(38)34(24)3)32-19-10-7-15(30)12-18(19)28/h4-7,10-13,17,32H,8-9H2,1-3H3,(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]-2-methylpropanamide?

N-[3-[6-cyclopropyl-3-fluoro-4-(2-fluoro-4-iodoanilino)-1-methyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylpropanamide has a molecular weight of 631.42 g/mol, XLogP of 5.32, 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]-2-methylpropanamide is sourced from PubChem (CID 86581013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).