N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

C26H28FIN4O5 — CID 170602138

About N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (PubChem CID 170602138) has the molecular formula C26H28FIN4O5 and a molecular weight of 622.44 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 170602138
• Molecular Formula: C26H28FIN4O5
• Molecular Weight: 622.44 g/mol
• Exact Mass: 622.11
• IUPAC Name: N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• SMILES: CC1=C(Oc2c(C(=O)N(C)C3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)C=CCC1(C)[N+](=O)[O-]
• InChI: InChI=1S/C26H28FIN4O5/c1-14-22(37-20-7-6-12-26(3,15(20)2)32(35)36)21(25(34)30(4)17-9-10-17)23(31(5)24(14)33)29-19-11-8-16(28)13-18(19)27/h6-8,11,13,17,29H,9-10,12H2,1-5H3
• InChIKey: QYMFAXJODMLOCC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (CID 170602138) is N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is CC1=C(Oc2c(C(=O)N(C)C3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)C=CCC1(C)[N+](=O)[O-].

What is the InChIKey of N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is QYMFAXJODMLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FIN4O5/c1-14-22(37-20-7-6-12-26(3,15(20)2)32(35)36)21(25(34)30(4)17-9-10-17)23(31(5)24(14)33)29-19-11-8-16(28)13-18(19)27/h6-8,11,13,17,29H,9-10,12H2,1-5H3.

What are the key properties of N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 622.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-(2,3-dimethyl-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-(2-fluoro-4-iodoanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170602138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).