N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide

C25H28IN5O3 — CID 164567866

About N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide

N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide (PubChem CID 164567866) has the molecular formula C25H28IN5O3 and a molecular weight of 573.44 g/mol. Its IUPAC name is N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide
• PubChem CID: 164567866
• Molecular Formula: C25H28IN5O3
• Molecular Weight: 573.44 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCC(I)CC3)cc2cc1NC(=O)c1cccc(N2C[C@@H]3C[C@H]2CO3)n1
• InChI: InChI=1S/C25H28IN5O3/c1-33-23-11-21-15(12-31(29-21)17-7-5-16(26)6-8-17)9-22(23)28-25(32)20-3-2-4-24(27-20)30-13-19-10-18(30)14-34-19/h2-4,9,11-12,16-19H,5-8,10,13-14H2,1H3,(H,28,32)/t16?,17?,18-,19-/m0/s1
• InChIKey: UKIDTDUNHNWYFP-BTRQGYIVSA-N
• XLogP: 4.59
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide?

The IUPAC name of N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide (CID 164567866) is N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide is COc1cc2nn(C3CCC(I)CC3)cc2cc1NC(=O)c1cccc(N2C[C@@H]3C[C@H]2CO3)n1.

What is the InChIKey of N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide?

The InChIKey is UKIDTDUNHNWYFP-BTRQGYIVSA-N. The full InChI is InChI=1S/C25H28IN5O3/c1-33-23-11-21-15(12-31(29-21)17-7-5-16(26)6-8-17)9-22(23)28-25(32)20-3-2-4-24(27-20)30-13-19-10-18(30)14-34-19/h2-4,9,11-12,16-19H,5-8,10,13-14H2,1H3,(H,28,32)/t16?,17?,18-,19-/m0/s1.

What are the key properties of N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide?

N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide has a molecular weight of 573.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-iodocyclohexyl)-6-methoxyindazol-5-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 164567866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).