2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate

C57H74F6N14O5 — CID 158755870

About 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate

2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate (PubChem CID 158755870) has the molecular formula C57H74F6N14O5 and a molecular weight of 1149.30 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate.

Molecular Properties

• Compound Name: 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate
• PubChem CID: 158755870
• Molecular Formula: C57H74F6N14O5
• Molecular Weight: 1149.30 g/mol
• Exact Mass: 1148.59
• IUPAC Name: 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate
• SMILES: COC(=O)CCCN.Cc1ccn(-c2cc(C=O)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(CN3CCCC3=O)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(CO)cc(NC3CCC(F)(F)CC3)n2)n1
• InChI: InChI=1S/C20H25F2N5O.C16H20F2N4O.C16H18F2N4O.C5H11NO2/c1-14-6-10-27(25-14)18-12-15(13-26-9-2-3-19(26)28)11-17(24-18)23-16-4-7-20(21,22)8-5-16;2*1-11-4-7-22(21-11)15-9-12(10-23)8-14(20-15)19-13-2-5-16(17,18)6-3-13;1-8-5(7)3-2-4-6/h6,10-12,16H,2-5,7-9,13H2,1H3,(H,23,24);4,7-9,13,23H,2-3,5-6,10H2,1H3,(H,19,20);4,7-10,13H,2-3,5-6H2,1H3,(H,19,20);2-4,6H2,1H3
• InChIKey: IOBMINMXANINIT-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 238.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.30
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate?

The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate (CID 158755870) is 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate.

What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate?

The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate is COC(=O)CCCN.Cc1ccn(-c2cc(C=O)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(CN3CCCC3=O)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2cc(CO)cc(NC3CCC(F)(F)CC3)n2)n1.

What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate?

The InChIKey is IOBMINMXANINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O.C16H20F2N4O.C16H18F2N4O.C5H11NO2/c1-14-6-10-27(25-14)18-12-15(13-26-9-2-3-19(26)28)11-17(24-18)23-16-4-7-20(21,22)8-5-16;2*1-11-4-7-22(21-11)15-9-12(10-23)8-14(20-15)19-13-2-5-16(17,18)6-3-13;1-8-5(7)3-2-4-6/h6,10-12,16H,2-5,7-9,13H2,1H3,(H,23,24);4,7-9,13,23H,2-3,5-6,10H2,1H3,(H,19,20);4,7-10,13H,2-3,5-6H2,1H3,(H,19,20);2-4,6H2,1H3.

What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate?

2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate has a molecular weight of 1149.30 g/mol, XLogP of 10.02, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carbaldehyde;[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methanol;1-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl]pyrrolidin-2-one;methyl 4-aminobutanoate is sourced from PubChem (CID 158755870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).