6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate

C65H68ClF8N13O7 — CID 159890394

About 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate

6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159890394) has the molecular formula C65H68ClF8N13O7 and a molecular weight of 1330.78 g/mol. Its IUPAC name is 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
• PubChem CID: 159890394
• Molecular Formula: C65H68ClF8N13O7
• Molecular Weight: 1330.78 g/mol
• Exact Mass: 1329.49
• IUPAC Name: 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1.Cc1nc(Cl)ccc1C=O.Cc1nc(N2CC3C(C2)C3(F)F)ccc1C=O.Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1
• InChI: InChI=1S/C18H20F2N4O2.C16H16F2N4O2.C12H14F2N2O.C12H12F2N2O.C7H6ClNO/c1-3-26-17(25)13-6-21-24(8-13)7-12-4-5-16(22-11(12)2)23-9-14-15(10-23)18(14,19)20;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18;2*1-7-8(6-17)2-3-11(15-7)16-4-9-10(5-16)12(9,13)14;1-5-6(4-10)2-3-7(8)9-5/h4-6,8,14-15H,3,7,9-10H2,1-2H3;2-4,6,12-13H,5,7-8H2,1H3,(H,23,24);2-3,9-10,17H,4-6H2,1H3;2-3,6,9-10H,4-5H2,1H3;2-4H,1H3
• InChIKey: NURGZXFRUYRJOE-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 231.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.78
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The IUPAC name of 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159890394) is 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.

What is the SMILES notation for 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The canonical SMILES for 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1.Cc1nc(Cl)ccc1C=O.Cc1nc(N2CC3C(C2)C3(F)F)ccc1C=O.Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1.

What is the InChIKey of 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The InChIKey is NURGZXFRUYRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2.C16H16F2N4O2.C12H14F2N2O.C12H12F2N2O.C7H6ClNO/c1-3-26-17(25)13-6-21-24(8-13)7-12-4-5-16(22-11(12)2)23-9-14-15(10-23)18(14,19)20;1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18;2*1-7-8(6-17)2-3-11(15-7)16-4-9-10(5-16)12(9,13)14;1-5-6(4-10)2-3-7(8)9-5/h4-6,8,14-15H,3,7,9-10H2,1-2H3;2-4,6,12-13H,5,7-8H2,1H3,(H,23,24);2-3,9-10,17H,4-6H2,1H3;2-3,6,9-10H,4-5H2,1H3;2-4H,1H3.

What are the key properties of 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?

6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 1330.78 g/mol, XLogP of 9.89, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-methylpyridine-3-carbaldehyde;6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridine-3-carbaldehyde;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159890394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).