4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid

C80H97ClF5N11O10S — CID 160870482

About 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid

4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid (PubChem CID 160870482) has the molecular formula C80H97ClF5N11O10S and a molecular weight of 1535.23 g/mol. Its IUPAC name is 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid
• PubChem CID: 160870482
• Molecular Formula: C80H97ClF5N11O10S
• Molecular Weight: 1535.23 g/mol
• Exact Mass: 1533.67
• IUPAC Name: 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid
• SMILES: CCOC(=O)CC(N)C(C)(C)CC.[C-]#[N+]c1cc(F)c(CC(CC(=O)COC)C(C)(C)CC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)COC)C(C)(C)CC)nc1Cl.[C-]#[N+]c1cc(F)c(CC(CC(=O)O)C(C)(C)CC)nc1-c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/C31H32F2N4O4S.C22H22F2N4O2.C17H22ClFN2O2.C10H21NO2/c1-7-31(3,4)20(12-22(38)18-41-6)13-27-26(33)15-28(34-5)29(36-27)25-17-37(30-24(25)14-21(32)16-35-30)42(39,40)23-10-8-19(2)9-11-23;1-5-22(2,3)12(7-19(29)30)6-17-16(24)9-18(25-4)20(28-17)15-11-27-21-14(15)8-13(23)10-26-21;1-6-17(2,3)11(7-12(22)10-23-5)8-14-13(19)9-15(20-4)16(18)21-14;1-5-10(3,4)8(11)7-9(12)13-6-2/h8-11,14-17,20H,7,12-13,18H2,1-4,6H3;8-12H,5-7H2,1-3H3,(H,26,27)(H,29,30);9,11H,6-8,10H2,1-3,5H3;8H,5-7,11H2,1-4H3
• InChIKey: SLROBPGDADRUCW-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 274.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.23
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?

The IUPAC name of 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid (CID 160870482) is 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid.

What is the SMILES notation for 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?

The canonical SMILES for 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid is CCOC(=O)CC(N)C(C)(C)CC.[C-]#[N+]c1cc(F)c(CC(CC(=O)COC)C(C)(C)CC)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(CC(CC(=O)COC)C(C)(C)CC)nc1Cl.[C-]#[N+]c1cc(F)c(CC(CC(=O)O)C(C)(C)CC)nc1-c1c[nH]c2ncc(F)cc12.

What is the InChIKey of 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?

The InChIKey is SLROBPGDADRUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4S.C22H22F2N4O2.C17H22ClFN2O2.C10H21NO2/c1-7-31(3,4)20(12-22(38)18-41-6)13-27-26(33)15-28(34-5)29(36-27)25-17-37(30-24(25)14-21(32)16-35-30)42(39,40)23-10-8-19(2)9-11-23;1-5-22(2,3)12(7-19(29)30)6-17-16(24)9-18(25-4)20(28-17)15-11-27-21-14(15)8-13(23)10-26-21;1-6-17(2,3)11(7-12(22)10-23-5)8-14-13(19)9-15(20-4)16(18)21-14;1-5-10(3,4)8(11)7-9(12)13-6-2/h8-11,14-17,20H,7,12-13,18H2,1-4,6H3;8-12H,5-7H2,1-3H3,(H,26,27)(H,29,30);9,11H,6-8,10H2,1-3,5H3;8H,5-7,11H2,1-4H3.

What are the key properties of 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid?

4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid has a molecular weight of 1535.23 g/mol, XLogP of 18.53, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-fluoro-5-isocyano-2-pyridinyl)methyl]-1-methoxy-5,5-dimethylheptan-2-one;ethyl 3-amino-4,4-dimethylhexanoate;4-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]methyl]-1-methoxy-5,5-dimethylheptan-2-one;3-[[3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 160870482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).