(3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate

C31H35F2N6O3+ — CID 123856556

About (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate

(3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate (PubChem CID 123856556) has the molecular formula C31H35F2N6O3+ and a molecular weight of 577.66 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate
• PubChem CID: 123856556
• Molecular Formula: C31H35F2N6O3+
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.27
• IUPAC Name: (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate
• SMILES: Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(O)C3(C)CCC(C(=O)OCn4cc[n+](C)c4)CC3)nc2)c1
• InChI: InChI=1S/C31H35F2N6O3/c1-20-14-25(36-27(15-20)37-26-16-22(29(32)33)8-11-34-26)23-4-5-24(35-17-23)28(40)31(2)9-6-21(7-10-31)30(41)42-19-39-13-12-38(3)18-39/h4-5,8,11-18,21,28-29,40H,6-7,9-10,19H2,1-3H3,(H,34,36,37)/q+1
• InChIKey: QDYDSDUMSIAFNC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate?

The IUPAC name of (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate (CID 123856556) is (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate.

What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate?

The canonical SMILES for (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(O)C3(C)CCC(C(=O)OCn4cc[n+](C)c4)CC3)nc2)c1.

What is the InChIKey of (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate?

The InChIKey is QDYDSDUMSIAFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N6O3/c1-20-14-25(36-27(15-20)37-26-16-22(29(32)33)8-11-34-26)23-4-5-24(35-17-23)28(40)31(2)9-6-21(7-10-31)30(41)42-19-39-13-12-38(3)18-39/h4-5,8,11-18,21,28-29,40H,6-7,9-10,19H2,1-3H3,(H,34,36,37)/q+1.

What are the key properties of (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate?

(3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate has a molecular weight of 577.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylimidazol-3-ium-1-yl)methyl 4-[[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-hydroxymethyl]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 123856556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).