N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide

C25H36FN5O2 — CID 11532656

About N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide (PubChem CID 11532656) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 11532656
• Molecular Formula: C25H36FN5O2
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.29
• IUPAC Name: N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide
• SMILES: CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccnc(F)c3)C2)N=C1N
• InChI: InChI=1S/C25H36FN5O2/c1-31-23(33)25(30-24(31)27,12-10-17-6-3-2-4-7-17)16-18-8-5-9-20(14-18)29-22(32)19-11-13-28-21(26)15-19/h11,13,15,17-18,20H,2-10,12,14,16H2,1H3,(H2,27,30)(H,29,32)/t18-,20+,25+/m0/s1
• InChIKey: MRUWJPXXAJTVDV-DMJCMNNJSA-N
• XLogP: 3.79
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide (CID 11532656) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccnc(F)c3)C2)N=C1N.

What is the InChIKey of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide?

The InChIKey is MRUWJPXXAJTVDV-DMJCMNNJSA-N. The full InChI is InChI=1S/C25H36FN5O2/c1-31-23(33)25(30-24(31)27,12-10-17-6-3-2-4-7-17)16-18-8-5-9-20(14-18)29-22(32)19-11-13-28-21(26)15-19/h11,13,15,17-18,20H,2-10,12,14,16H2,1H3,(H2,27,30)(H,29,32)/t18-,20+,25+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide?

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide has a molecular weight of 457.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 11532656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).