5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide

C₂₇H₂₄F₂IN₅O₂ — CID 159874984

About 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide

5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide (PubChem CID 159874984) has the molecular formula C₂₇H₂₄F₂IN₅O₂ and a molecular weight of 615.42 g/mol. Its IUPAC name is 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide
• PubChem CID: 159874984
• Molecular Formula: C₂₇H₂₄F₂IN₅O₂
• Molecular Weight: 615.42 g/mol
• Exact Mass: 615.09
• IUPAC Name: 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide
• SMILES: O=C(CC1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(I)c2)CC1)c1cn2cc(F)ccc2n1
• InChI: InChI=1S/C27H24F2IN5O2/c28-17-6-9-25-34-23(15-35(25)14-17)24(36)10-16-4-7-20(8-5-16)33-27(37)22-11-18(29)13-31-26(22)32-21-3-1-2-19(30)12-21/h1-3,6,9,11-16,20H,4-5,7-8,10H2,(H,31,32)(H,33,37)
• InChIKey: NSUCSFZEPPWGSD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide?

The IUPAC name of 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide (CID 159874984) is 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide.

What is the SMILES notation for 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide?

The canonical SMILES for 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide is O=C(CC1CCC(NC(=O)c2cc(F)cnc2Nc2cccc(I)c2)CC1)c1cn2cc(F)ccc2n1.

What is the InChIKey of 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide?

The InChIKey is NSUCSFZEPPWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2IN5O2/c28-17-6-9-25-34-23(15-35(25)14-17)24(36)10-16-4-7-20(8-5-16)33-27(37)22-11-18(29)13-31-26(22)32-21-3-1-2-19(30)12-21/h1-3,6,9,11-16,20H,4-5,7-8,10H2,(H,31,32)(H,33,37).

What are the key properties of 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide?

5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide has a molecular weight of 615.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-iodoanilino)pyridine-3-carboxamide is sourced from PubChem (CID 159874984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159874984 — identifiers, structure, computed properties (public domain)

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